,feature_id,component_id,structure_taxonomy_npclassifier_01pathway_consensus,structure_taxonomy_npclassifier_02superclass_consensus,structure_taxonomy_npclassifier_03class_consensus,msms_score,libname,structure_inchikey,structure_inchi,structure_smiles,structure_molecular_formula,adduct,structure_exact_mass,short_inchikey,structure_taxonomy_npclassifier_01pathway,structure_taxonomy_npclassifier_02superclass,structure_taxonomy_npclassifier_03class,organism_name,organism_taxonomy_ottid,organism_taxonomy_01domain,organism_taxonomy_02kingdom,organism_taxonomy_03phylum,organism_taxonomy_04class,organism_taxonomy_05order,organism_taxonomy_06family,organism_taxonomy_07tribe,organism_taxonomy_08genus,organism_taxonomy_09species,score_taxo,score_max_consistency,final_score 0,4435,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1,4432,-1,,,,0.4802794,ISDB,UYADDEKIZFRINK-UHFFFAOYSA-N,"InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)",N=C(N)NCCCC(C(=O)O)N1CCC1=O,C9H16N4O3,,228.122240372,UYADDEKIZFRINK,Alkaloids,,,Streptomyces clavuligerus,102348.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces clavuligerus'],0,0,1.9211175441741943 2,4431,-1,,,,0.617819,ISDB,ZNXZGRMVNNHPCA-VIFPVBQESA-N,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,C11H22N2O4S,,278.130028184,ZNXZGRMVNNHPCA,Fatty acids,Fatty amides,N-acyl amines,Homo sapiens,770315.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Primates'],['Hominidae'],['Unknown'],['Homo'],['Homo sapiens'],2,0,4.471276044845581 3,4431,-1,,,,0.617819,ISDB,ZNXZGRMVNNHPCA-VIFPVBQESA-N,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,C11H22N2O4S,,278.130028184,ZNXZGRMVNNHPCA,Fatty acids,Fatty amides,N-acyl amines,Caenorhabditis elegans,395048.0,['Eukaryota'],['Metazoa'],['Nematoda'],['Chromadorea'],['Rhabditida'],['Rhabditidae'],['Unknown'],['Caenorhabditis'],['Caenorhabditis elegans'],2,0,4.471276044845581 4,4430,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.81002855,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,3,8.740114212036133 5,4428,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 6,4428,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7,4428,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 8,4428,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 9,4428,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 10,4428,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 11,4428,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 12,4428,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 13,4426,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 14,4426,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 15,4426,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 16,4426,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1acetonitrile,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 17,4422,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.41974184,ISDB,,,,,,,ZQNUNPUEOLDMCE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.6789673566818237 18,4421,245,Fatty acids,Eicosanoids,Acyclic monoterpenoids,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 19,4421,245,Fatty acids,Eicosanoids,Acyclic monoterpenoids,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 20,4419,577,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_2MHNH3,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 21,4417,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 22,4417,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 23,4417,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 24,4417,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 25,4417,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 26,4417,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 27,4417,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 28,4417,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 29,4414,416,Amino acids and Peptides,Small peptides,Aminoacids,0.31224304,ISDB,NSGOABPZARPCFM-YUPRTTJUSA-N,"InChI=1S/C7H14N2O4S/c1-3(5(9)7(12)13)14-2-4(8)6(10)11/h3-5H,2,8-9H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-/m0/s1",C[C@H](SC[C@H](N)C(=O)O)[C@H](N)C(=O)O,C7H14N2O4S,,222.067427928,NSGOABPZARPCFM,Amino acids and Peptides,Small peptides,Aminoacids,Clavulinopsis helvola,508973.0,['Eukaryota'],['Fungi'],['Basidiomycota'],['Agaricomycetes'],['Agaricales'],['Clavariaceae'],['Unknown'],['Clavulinopsis'],['Clavulinopsis helvola'],1,3,3.748972177505493 30,4412,41,Amino acids and Peptides,Small peptides,Aminoacids,0.8081746,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.732698440551758 31,4412,41,Amino acids and Peptides,Small peptides,Aminoacids,0.8081746,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.732698440551758 32,4412,41,Amino acids and Peptides,Small peptides,Aminoacids,0.8081746,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,10.732698440551758 33,4412,41,Amino acids and Peptides,Small peptides,Aminoacids,0.8081746,ISDB,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.732698440551758 34,4411,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 35,4411,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 36,4411,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 37,4411,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1acetonitrile,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 38,4408,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8829674,ISDB,MFGPUMDDJCTHOI-UMMCILCDSA-N,"InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1",O=c1nc(O)c2nc(O)[nH]c2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H12N4O7,,300.070598724,MFGPUMDDJCTHOI,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Caenorhabditis elegans,395048.0,['Eukaryota'],['Metazoa'],['Nematoda'],['Chromadorea'],['Rhabditida'],['Rhabditidae'],['Unknown'],['Caenorhabditis'],['Caenorhabditis elegans'],2,0,5.531869649887085 39,4407,-1,,,,0.0,MS1_match,NAODYPMFJILTIP-WRIWZNEVSA-N,"InChI=1S/C20H31N5O10/c1-8(33-20-16(32)14(30)12(28)10(5-27)35-20)2-3-21-17-11-18(23-6-22-17)25(7-24-11)19-15(31)13(29)9(4-26)34-19/h6-10,12-16,19-20,26-32H,2-5H2,1H3,(H,21,22,23)/t8-,9+,10+,12+,13-,14+,15+,16+,19-,20-/m0/s1",C[C@@H](CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C20H31N5O10,pos_1_1proton1acetonitrile,501.207092192,NAODYPMFJILTIP,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 40,4406,448,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.46150428,ISDB,ZOKXIFXOULCJPE-SAUXFKQKSA-N,"InChI=1S/C13H23NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-8,10,12,15H,6,9H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12-/m0/s1",C/C=C/C=C(\C)C(=O)N[C@@H](CO)[C@@H](C)CC,C13H23NO2,,225.172878976,ZOKXIFXOULCJPE,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Acremonium furcatum,871254.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Bionectriaceae'],['Unknown'],['Acremonium'],['Acremonium furcatum'],1,3,4.346017122268677 41,4404,-1,,,,0.7616935,ISDB,ZQCQBKSAEOIDQN-UHFFFAOYSA-N,"InChI=1S/C21H27N3O6/c25-16-6-4-14(12-18(16)27)20(29)23-10-2-1-8-22-9-3-11-24-21(30)15-5-7-17(26)19(28)13-15/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30)",O=C(NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1,C21H27N3O6,,417.189985584,ZQCQBKSAEOIDQN,Alkaloids,Ornithine alkaloids,Polyamines,Penicillium bilaiae,448566.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Penicillium'],['Penicillium bilaiae'],1,0,4.046773910522461 42,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 43,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 44,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 45,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 46,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 47,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 48,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 49,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 50,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 51,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 52,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0 53,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 54,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 55,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0 56,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 57,4403,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 58,4401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DGYHPLMPMRKMPD-UHFFFAOYSA-N,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(N)C(=O)O,C5H7NO2,pos_1_1proton1methanol,113.047678464,DGYHPLMPMRKMPD,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 59,4399,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.756019592285156 60,4399,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.756019592285156 61,4399,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-UHFFFAOYSA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)",CN(C)C(=N)NCCCC(N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,3,8.756019592285156 62,4396,180,Fatty acids,Glycerolipids,Monoacylglycerols,0.5163872,ISDB,KQAGPGQSRKEAQJ-XMMPIXPASA-N,"InChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27-3)23-21-22(2)28-25(23)26/h21,24H,2,4-20H2,1,3H3/t24-/m1/s1",C=C1C=C([C@@H](CCCCCCCCCCCCCCCCCC)OC)C(=O)O1,C25H44O3,,392.329045268,KQAGPGQSRKEAQJ,Polyketides,,,Cinnamomum kotoense,5919653.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Cinnamomum'],['Cinnamomum kotoense'],4,0,6.065548896789551 63,4392,-1,,,,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_2MHNH3,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 64,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 65,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_2MHCH3CN,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 66,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 67,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 68,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_2MHCH3CN,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 69,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 70,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 71,4392,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 72,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 73,4392,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 74,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 75,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 76,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 77,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 78,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 79,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 80,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 81,4392,-1,,,,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_2MHNH3,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 82,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 83,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_2MHCH3CN,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 84,4391,227,Alkaloids,Ornithine alkaloids,Polyamines,0.78863096,ISDB,XMZKGYUPPWJMNS-RMKNXTFCSA-N,"InChI=1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/b9-6+",NCCCNCCCCNC(=O)/C=C/c1ccc(O)cc1,C16H25N3O2,,291.19467704,XMZKGYUPPWJMNS,Alkaloids,Ornithine alkaloids,Polyamines,Colocasia esculenta,1008203.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Colocasieae'],['Colocasia'],['Colocasia esculenta'],4,3,8.654523849487305 85,4390,51,Fatty acids,Fatty amides,N-acyl amines,0.41034195,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,3,4.141367793083191 86,4390,51,Fatty acids,Fatty amides,N-acyl amines,0.41034195,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,3,4.141367793083191 87,4390,51,Fatty acids,Fatty amides,N-acyl amines,0.41034195,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,3,4.141367793083191 88,4386,478,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,GKHCBYYBLTXYEV-UJPOAAIJSA-N,"InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1",OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,C13H18O6,pos_2_1magnesium,270.110338296,GKHCBYYBLTXYEV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 89,4384,-1,,,,0.21414822,ISDB,KCYOZNARADAZIZ-GZIUEBSLSA-N,"InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+/t32-,33+,34+,39-,40+/m1/s1",CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1,C40H56O3,,584.422945652,KCYOZNARADAZIZ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Averrhoa carambola,760798.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa carambola'],4,0,4.856592893600464 90,4384,-1,,,,0.21414822,ISDB,KCYOZNARADAZIZ-DWIRQJCQSA-N,"InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+/t32-,33+,34-,39+,40+/m0/s1",CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1,C40H56O3,,584.422945652,KCYOZNARADAZIZ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Diospyros kaki,352883.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros kaki'],4,0,4.856592893600464 91,4384,-1,,,,0.21414822,ISDB,KCYOZNARADAZIZ-DWIRQJCQSA-N,"InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+/t32-,33+,34-,39+,40+/m0/s1",CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1,C40H56O3,,584.422945652,KCYOZNARADAZIZ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Ipomoea batatas,1071040.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Convolvulaceae'],['Ipomoeeae'],['Ipomoea'],['Ipomoea batatas'],4,0,4.856592893600464 92,4384,-1,,,,0.21414822,ISDB,KCYOZNARADAZIZ-GZIUEBSLSA-N,"InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+/t32-,33+,34+,39-,40+/m1/s1",CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1,C40H56O3,,584.422945652,KCYOZNARADAZIZ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Prunus persica,259054.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus persica'],4,0,4.856592893600464 93,4380,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.25975108,ISDB,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,8.5390043258667 94,4380,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.25975108,ISDB,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.5390043258667 95,4379,-1,,,,0.0,MS1_match,MKYUCBXUUSZMQB-MKZMYESJSA-N,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O,C18H32O5,pos_1_1proton1ethylamine,328.224974124,MKYUCBXUUSZMQB,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 96,4378,313,Fatty acids,Fatty amides,N-acyl amines,0.5191497,ISDB,FIGNHNKYVQYJHG-UHFFFAOYSA-N,"InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)",CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)(C)O,C18H31NO3,,309.230393852,FIGNHNKYVQYJHG,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum ailanthoides,806818.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum ailanthoides'],1,3,4.576598882675171 97,4375,313,Fatty acids,Fatty amides,N-acyl amines,0.55499,ISDB,FIGNHNKYVQYJHG-UHFFFAOYSA-N,"InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)",CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)(C)O,C18H31NO3,,309.230393852,FIGNHNKYVQYJHG,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum ailanthoides,806818.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum ailanthoides'],1,3,4.71995997428894 98,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2",O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 99,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 100,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 101,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 102,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 103,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2",O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 104,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 105,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 106,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 107,4374,-1,,,,0.0,MS1_match,YQHMWTPYORBCMF-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H",O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O,C15H12O5,pos_1_1proton1ammonium,272.068473484,YQHMWTPYORBCMF,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 108,4374,-1,,,,0.0,MS1_match,YQHMWTPYORBCMF-ZZXKWVIFSA-N,"InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+",O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,C15H12O5,pos_1_1proton1ammonium,272.068473484,YQHMWTPYORBCMF,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 109,4373,-1,,,,0.0,MS1_match,BAPAICNRGIBFJT-UHFFFAOYSA-O,"InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1",C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1,C12H18NO3+,pos_2MHCH3CN,224.12811985609,BAPAICNRGIBFJT,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 110,4373,-1,,,,0.0,MS1_match,BAPAICNRGIBFJT-UHFFFAOYSA-O,"InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1",C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1,C12H18NO3+,pos_2MHCH3CN,224.12811985609,BAPAICNRGIBFJT,,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 111,4370,38,Fatty acids,Fatty esters,Wax monoesters,0.58207506,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.82830023765564 112,4369,-1,,,,0.0,MS1_match,FDHFJXKRMIVNCQ-CQBRDPJOSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,FDHFJXKRMIVNCQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 113,4369,-1,,,,0.0,MS1_match,CQIKWXUXPNUNDV-BJLCJBBZSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33+,37-,41+,51+/m1/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,CQIKWXUXPNUNDV,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 114,4369,-1,,,,0.0,MS1_match,DQVGVYRSVYCJRR-AXRVZGOCSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,DQVGVYRSVYCJRR,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 115,4369,-1,,,,0.0,MS1_match,DQVGVYRSVYCJRR-AXRVZGOCSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,DQVGVYRSVYCJRR,Alkaloids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 116,4369,-1,,,,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 117,4369,-1,,,,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 118,4364,234,Amino acids and Peptides,Small peptides,Aminoacids,0.9007962,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.103184700012207 119,4364,234,Amino acids and Peptides,Small peptides,Aminoacids,0.9007962,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,11.103184700012207 120,4364,234,Amino acids and Peptides,Small peptides,Aminoacids,0.9007962,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,11.103184700012207 121,4364,234,Amino acids and Peptides,Small peptides,Aminoacids,0.9007962,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,11.103184700012207 122,4361,-1,,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 123,4360,678,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.5185246,ISDB,OYKAXBUWOIRLGF-VMBRNALUSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+",CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O,C18H28O3,,292.203844756,OYKAXBUWOIRLGF,Fatty acids,Fatty acyls,Fatty ethers,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.574098348617554 124,4359,-1,,,,0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1acetonitrile,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 125,4356,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,DAMHTSCQIZTQEP-MNYNHIKTSA-N,"InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40-,41+,42+,43+,45-,46+,47-,48+/m1/s1",C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C,C48H78O2,pos_1_minus1proton1calcium,686.6001817360001,DAMHTSCQIZTQEP,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 126,4355,-1,,,,0.43795428,ISDB,KFTJQBMBWGAXNI-HCLFTBTMSA-N,"InChI=1S/C27H34O2/c1-24(2)21-11-13-27-12-10-20(26(4,29)17-27)15-22(27)25(21,3)16-19(23(24)28)14-18-8-6-5-7-9-18/h5-10,12,14,20-22,29H,11,13,15-17H2,1-4H3/b19-14+/t20-,21+,22-,25+,26-,27+/m0/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H34O2,,390.255880328,KFTJQBMBWGAXNI,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,5.751817107200623 127,4354,-1,,,,0.578706,ISDB,,,,,,,DRTHRWYJKFGBCU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.314824104309082 128,4352,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1proton,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 129,4350,51,Fatty acids,Fatty amides,N-acyl amines,0.78424966,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.636998653411865 130,4349,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 131,4349,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 132,4349,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 133,4349,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1ethylamine,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 134,4349,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1ethylamine,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 135,4349,-1,,,,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_minus1proton1magnesium,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 136,4348,128,Fatty acids,Fatty amides,Primary amides,0.38720998,ISDB,ZMLQVXILYPDTDA-UHFFFAOYSA-N,"InChI=1S/C15H31NO/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H2,16,17)",CC(C)CCCCCCCCCCCC(N)=O,C15H31NO,,241.240564612,ZMLQVXILYPDTDA,Fatty acids,Fatty amides,Primary amides,Bacillus pumilus,37567.0,['Bacteria'],['Unknown'],['Firmicutes'],['Bacilli'],['Bacillales'],['Bacillaceae'],['Unknown'],['Bacillus'],['Bacillus pumilus'],0,3,3.0488399267196655 137,4346,51,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1ammonium,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 138,4346,51,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,pos_1_1proton1acetonitrile,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 139,4345,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_2MNa,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 140,4344,85,Fatty acids,Fatty acyls,Hydroxy-hydroperoxyeicosatrienoic acids,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 141,4341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67094815,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.68379259109497 142,4339,-1,,,,0.71061814,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.842472553253174 143,4339,-1,,,,0.71061814,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.842472553253174 144,4339,-1,,,,0.71061814,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.842472553253174 145,4336,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QBIPIEGWMMKSHS-UHFFFAOYSA-N,"InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)",CSC=CCCN=C(S)SC,C7H13NS3,pos_1_1proton1isopropanol,207.021012416,QBIPIEGWMMKSHS,Terpenoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 146,4336,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QBIPIEGWMMKSHS-GQCTYLIASA-N,"InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)/b6-4+",CS/C=C/CCN=C(S)SC,C7H13NS3,pos_1_1proton1isopropanol,207.021012416,QBIPIEGWMMKSHS,Terpenoids,,,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 147,4335,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 148,4335,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 149,4332,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_2MHCH3CN,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 150,4330,454,Fatty acids,Octadecanoids,Other Octadecanoids,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 151,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum striatum,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,1,6.4094765186309814 152,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Scutellaria baicalensis,795166.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Scutellaria'],['Scutellaria baicalensis'],4,1,6.4094765186309814 153,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Asarum canadense,729868.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Asarum'],['Asarum canadense'],4,1,6.4094765186309814 154,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Apium graveolens,2472.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Apium'],['Apium graveolens'],4,1,6.4094765186309814 155,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica gigas,941676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica gigas'],4,1,6.4094765186309814 156,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum anthriscoides,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,1,6.4094765186309814 157,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Levisticum officinale,130944.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Levisticum'],['Levisticum officinale'],4,1,6.4094765186309814 158,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum chuanxiong,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,1,6.4094765186309814 159,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,1,6.4094765186309814 160,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica acutiloba,944552.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica acutiloba'],4,1,6.4094765186309814 161,4328,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Petroselinum crispum,2485.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Petroselinum'],['Petroselinum crispum'],4,1,6.4094765186309814 162,4325,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8053005,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.7212018966674805 163,4325,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8053005,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.7212018966674805 164,4324,-1,,,,0.7427664,ISDB,QRGXNNLNKJPFIX-LBPRGKRZSA-N,"InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3/t12-/m0/s1",CC(=O)OC[C@](C)(O)c1ccc(C)cc1,C12H16O3,,208.109944372,QRGXNNLNKJPFIX,Terpenoids,Sesquiterpenoids,Bisabolane sesquiterpenoids,Haplopappus remyanus,7599243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Haplopappus'],['Haplopappus remyanus'],4,0,6.971065521240234 165,4320,383,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,pos_2MFe,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 166,4318,-1,,,,0.0,MS1_match,LNIQZRIHAMVRJA-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3",COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1,C16H12O4,pos_1_1proton1dmso,268.073558864,LNIQZRIHAMVRJA,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 167,4317,-1,,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ammonium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 168,4315,-1,,,,0.23997307,ISDB,ZIYAVSIQJMDPSW-IWFYUHSVSA-N,"InChI=1S/C15H20O5/c1-5-8-4-9(16)6(2)10(8)14-11(13(18)12(5)17)7(3)15(19)20-14/h6-8,10-14,17-18H,1,4H2,2-3H3/t6-,7+,8+,10+,11-,12+,13-,14-/m1/s1",C=C1[C@H](O)[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12,C15H20O5,,280.13107374,ZIYAVSIQJMDPSW,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Volutaria tubuliflora,3894371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Volutaria'],['Volutaria tubuliflora'],1,0,1.9598922729492188 169,4314,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.22971952,ISDB,XHARUSJPEBQZJG-NRFANRHFSA-N,"InChI=1S/C25H36ClNO5/c1-16(10-11-21(28)25(3,4)26)8-7-9-17(2)12-13-32-23-20(30-5)14-18-19(22(23)31-6)15-27-24(18)29/h8,12,14,21,28H,7,9-11,13,15H2,1-6H3,(H,27,29)/t21-/m0/s1",COc1cc2c(c(OC)c1OCC=C(C)CCC=C(C)CC[C@H](O)C(C)(C)Cl)CNC2=O,C25H36ClNO5,,465.228200932,XHARUSJPEBQZJG,Alkaloids,Pseudoalkaloids,Isoindole alkaloids,Aegiceras corniculatum,519879.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Aegiceras'],['Aegiceras corniculatum'],4,0,4.918878078460693 170,4312,365,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1sodium,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 171,4309,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 172,4309,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 173,4309,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 174,4309,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 175,4301,-1,,,,0.0,MS1_match,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,pos_1_1potassium,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 176,4301,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_2sodium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 177,4301,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_2sodium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 178,4301,-1,,,,0.0,MS1_match,ZVDPYSVOZFINEE-BQBZGAKWSA-N,"InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O,C10H18N2O5,pos_1_1potassium,246.121571676,ZVDPYSVOZFINEE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 179,4300,-1,,,,0.0,MS1_match,NCMVOABPESMRCP-UHFFFAOYSA-N,"InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)",Nc1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)n1,C9H14N3O7P,pos_1_1proton1ethylamine,307.056936418,NCMVOABPESMRCP,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 180,4297,612,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton1methanol,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 181,4295,-1,,,,0.0,MS1_match,YHWNASRGLKJRJJ-KRWDZBQOSA-N,"InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1",CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2,C20H20O5,pos_1_1proton,340.1310737399999,YHWNASRGLKJRJJ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 182,4293,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.44282323,ISDB,CJDMHVAFQYAJMP-NRYRWZLYSA-N,"InChI=1S/C20H28O10/c1-7-9(3)19(25)29-17-13(23)15(27-11(5)21)16(28-12(6)22)14(24)18(17)30-20(26)10(4)8-2/h7-8,13-18,23-24H,1-6H3/b9-7-,10-8-/t13-,14+,15-,16+,17-,18-/m1/s1",C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C,C20H28O10,,428.1682470959999,CJDMHVAFQYAJMP,Terpenoids,,,Vernonia angustifolia,775692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Vernonieae'],['Vernonia'],['Vernonia angustifolia'],4,1,6.2712929248809814 183,4293,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.44282323,ISDB,CJDMHVAFQYAJMP-NRYRWZLYSA-N,"InChI=1S/C20H28O10/c1-7-9(3)19(25)29-17-13(23)15(27-11(5)21)16(28-12(6)22)14(24)18(17)30-20(26)10(4)8-2/h7-8,13-18,23-24H,1-6H3/b9-7-,10-8-/t13-,14+,15-,16+,17-,18-/m1/s1",C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C,C20H28O10,,428.1682470959999,CJDMHVAFQYAJMP,Terpenoids,,,Marshallia graminifolia,3900021.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Helenieae'],['Marshallia'],['Marshallia graminifolia'],4,1,6.2712929248809814 184,4291,376,,,,0.44486448,ISDB,,,,,,,JMACEDIUUMWDIC,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.779457926750183 185,4286,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 186,4286,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 187,4286,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 188,4286,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 189,4284,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_2_1magnesium,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 190,4284,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-JLTXGRSLSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_2_1magnesium,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 191,4284,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_2_1magnesium,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 192,4284,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_2_1magnesium,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 193,4284,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_2_1magnesium,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 194,4284,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_2_1magnesium,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 195,4284,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_2_1magnesium,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 196,4283,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.29579553,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.683182120323181 197,4282,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 198,4282,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 199,4277,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 200,4277,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,1,6.5 201,4277,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5 202,4273,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 203,4273,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 204,4273,-1,,,,0.0,MS1_match,XSNPKRVRWPBMKE-DPZJBDQQSA-N,"InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13+,14-,15-,16-/m1/s1",O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,C16H19NO7,pos_1_1proton1ethylamine,337.116151948,XSNPKRVRWPBMKE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 205,4271,-1,,,,0.0,MS1_match,NISPVUDLMHQFRQ-MKIKIEMVSA-N,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C30H42O7,pos_2_1calcium,514.2930536839999,NISPVUDLMHQFRQ,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,0,6.0 206,4271,-1,,,,0.0,MS1_match,NISPVUDLMHQFRQ-MKIKIEMVSA-N,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C30H42O7,pos_2_1calcium,514.2930536839999,NISPVUDLMHQFRQ,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 207,4271,-1,,,,0.0,MS1_match,NISPVUDLMHQFRQ-MKIKIEMVSA-N,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C30H42O7,pos_2_1calcium,514.2930536839999,NISPVUDLMHQFRQ,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,0,6.0 208,4271,-1,,,,0.0,MS1_match,NISPVUDLMHQFRQ-MKIKIEMVSA-N,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C30H42O7,pos_2_1calcium,514.2930536839999,NISPVUDLMHQFRQ,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 209,4270,-1,,,,0.37057588,ISDB,MXTCKNHXBBXULO-ZJDHVTHPSA-N,"InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1",CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1,C20H26O2,,298.193280072,MXTCKNHXBBXULO,Terpenoids,Diterpenoids,Labdane diterpenoids,Hedychium spicatum,750971.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Hedychium'],['Hedychium spicatum'],4,0,5.482303500175476 210,4270,-1,,,,0.37057588,ISDB,MXTCKNHXBBXULO-UHFFFAOYSA-N,"InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3",CC1=CC(=O)C2C(C)(C)CCCC2(C)C1C=Cc1ccoc1,C20H26O2,,298.193280072,MXTCKNHXBBXULO,Terpenoids,Diterpenoids,Labdane diterpenoids,Hedychium yunnanense,801623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Hedychium'],['Hedychium yunnanense'],4,0,5.482303500175476 211,4270,-1,,,,0.37057588,ISDB,MXTCKNHXBBXULO-ZJDHVTHPSA-N,"InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1",CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1,C20H26O2,,298.193280072,MXTCKNHXBBXULO,Terpenoids,Diterpenoids,Labdane diterpenoids,Hedychium coronarium,161159.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Hedychium'],['Hedychium coronarium'],4,0,5.482303500175476 212,4266,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,10.580352067947388 213,4266,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,10.580352067947388 214,4266,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,10.580352067947388 215,4266,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,10.580352067947388 216,4266,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.580352067947388 217,4264,-1,,,,0.0,MS1_match,NPFVOOAXDOBMCE-PLNGDYQASA-N,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",CC/C=C\CCOC(C)=O,C8H14O2,pos_1_1proton,142.099379688,NPFVOOAXDOBMCE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 218,4259,-1,,,,0.0,MS1_match,PYSODLWHFWCFLV-VJBFNVCUSA-N,"InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1",CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O,C28H44N2O8S,pos_1_minus1proton1magnesium,568.281837368,PYSODLWHFWCFLV,Fatty acids,Eicosanoids,Leukotrienes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 219,4258,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5814857,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,4.825942754745483 220,4254,179,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,UDMBCSSLTHHNCD-KQYNXXCUSA-N,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,C10H14N5O7P,pos_1_1proton,347.0630844179999,UDMBCSSLTHHNCD,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 221,4254,179,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,UDMBCSSLTHHNCD-KQYNXXCUSA-N,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,C10H14N5O7P,pos_1_1proton,347.0630844179999,UDMBCSSLTHHNCD,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 222,4252,-1,,,,0.0,MS1_match,UZRSWPNTHVIECF-UHFFFAOYSA-O,"InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)37(57)41(69-43-39(59)36(56)33(53)28(14-46)67-43)44(68-29)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1",COc1cc(C=CC(=O)OCC2OC(Oc3cc4c(OC5OC(CO)C(O)C(O)C5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc(OC)c1O,C44H51O25+,pos_2_2proton1ammonium,979.27139355209,UZRSWPNTHVIECF,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 223,4246,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHCH3CN,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 224,4246,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHCH3CN,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 225,4246,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHCH3CN,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 226,4246,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NJMGRJLQRLFQQX-HYXAFXHYSA-N,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",CC(C)/C(=C/C(=O)O)C(=O)O,C7H10O4,pos_2MHNH3,158.0579088,NJMGRJLQRLFQQX,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 227,4245,147,Amino acids and Peptides,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,JFTWMYLCKKDOGZ-GDYLYPIXSA-N,"InChI=1S/C51H80O17/c1-3-5-13-21-36-33(25-27-38(36)53)19-15-9-7-11-17-23-42(55)63-30-35(66-43(56)24-18-12-8-10-16-20-34-26-28-39(54)37(34)22-14-6-4-2)31-64-50-49(62)47(60)45(58)41(68-50)32-65-51-48(61)46(59)44(57)40(29-52)67-51/h5-6,13-14,25-28,33-37,40-41,44-52,57-62H,3-4,7-12,15-24,29-32H2,1-2H3/b13-5-,14-6-/t33-,34-,35+,36-,37-,40+,41+,44-,45-,46-,47-,48+,49+,50+,51-/m0/s1",CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC[C@H]1C=CC(=O)[C@H]1C/C=C\CC,C51H80O17,pos_2_1iron,964.5395511,JFTWMYLCKKDOGZ,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 228,4241,480,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MCH3CNNa,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,1,6.5 229,4241,480,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MCH3CNNa,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 230,4241,480,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1sodium1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 231,4240,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-PYTIZSGZSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,24?,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 232,4240,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-KMQBRCISSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 233,4240,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 234,4240,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 235,4240,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 236,4240,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 237,4240,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 238,4240,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 239,4240,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 240,4240,-1,,,,0.0,MS1_match,AQQFWSYLUDMDBP-ODEMIOGVSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,AQQFWSYLUDMDBP,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 241,4240,-1,,,,0.0,MS1_match,HGWRKIOMUDWHHZ-WJRKJMBXSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,HGWRKIOMUDWHHZ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 242,4240,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 243,4240,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 244,4240,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 245,4240,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 246,4239,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.58476293,ISDB,QHZLMUACJMDIAE-GOSISDBHSA-N,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C19H38O4,,330.27700969599994,QHZLMUACJMDIAE,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.839051723480225 247,4232,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,pos_2_1proton1sodium,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 248,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 249,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0 250,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0 251,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,0,6.0 252,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0 253,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,0,6.0 254,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 255,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 256,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 257,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 258,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 259,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 260,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 261,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 262,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 263,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 264,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0 265,4231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0 266,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 267,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 268,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 269,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 270,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 271,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 272,4229,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_2MNa,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 273,4228,-1,,,,0.0,MS1_match,UGQMRVRMYYASKQ-KQYNXXCUSA-N,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,C10H12N4O5,pos_1_1proton2acetonitrile,268.08076948400003,UGQMRVRMYYASKQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 274,4228,-1,,,,0.0,MS1_match,UGQMRVRMYYASKQ-KQYNXXCUSA-N,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,C10H12N4O5,pos_1_1proton2acetonitrile,268.08076948400003,UGQMRVRMYYASKQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 275,4228,-1,,,,0.0,MS1_match,UBMDAKWARMURDL-FNORWQNLSA-N,"InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+",COc1cc(/C=C/C(=O)NCCCCNC(=N)N)ccc1O,C15H22N4O3,pos_1_minus1proton2sodium,306.169190564,UBMDAKWARMURDL,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 276,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_1_1sodium,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 277,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_1_1sodium,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 278,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 279,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 280,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 281,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 282,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 283,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 284,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 285,4226,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 286,4225,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 287,4225,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 288,4225,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 289,4225,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 290,4225,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 291,4225,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 292,4223,-1,,,,0.0,MS1_match,DCXYFEDJOCDNAF-REOHCLBHSA-N,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",NC(=O)C[C@H](N)C(=O)O,C4H8N2O3,pos_2MCH3CNNa,132.053492116,DCXYFEDJOCDNAF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 293,4222,-1,,,,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_2MCH3CNNa,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 294,4222,-1,,,,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_2MCH3CNNa,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 295,4222,-1,,,,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_2MCH3CNNa,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 296,4222,-1,,,,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_2MCH3CNNa,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 297,4221,-1,,,,0.0,MS1_match,QJPCKAJTLHDNCS-FBAXFMHRSA-N,"InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,QJPCKAJTLHDNCS,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0 298,4221,-1,,,,0.0,MS1_match,QJPCKAJTLHDNCS-FBAXFMHRSA-N,"InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,QJPCKAJTLHDNCS,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 299,4221,-1,,,,0.0,MS1_match,QJPCKAJTLHDNCS-FBAXFMHRSA-N,"InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,QJPCKAJTLHDNCS,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0 300,4221,-1,,,,0.0,MS1_match,QJPCKAJTLHDNCS-FBAXFMHRSA-N,"InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,QJPCKAJTLHDNCS,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 301,4221,-1,,,,0.0,MS1_match,FLMSQRUGSHIKCT-DDZQJACLSA-N,"InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,FLMSQRUGSHIKCT,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 302,4221,-1,,,,0.0,MS1_match,FLMSQRUGSHIKCT-DDZQJACLSA-N,"InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,FLMSQRUGSHIKCT,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 303,4221,-1,,,,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ethylamine,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 304,4221,-1,,,,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ethylamine,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 305,4221,-1,,,,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ethylamine,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 306,4221,-1,,,,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ethylamine,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 307,4219,-1,,,,0.3004476,ISDB,XWOBNBRUDDUEEY-UWVGGRQHSA-N,"InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C12H20N4O3,,268.1535405,XWOBNBRUDDUEEY,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,7.201790452003479 308,4218,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.3218564,ISDB,,,,,,,PRBMFTCBZQEYOT,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.2874256372451782 309,4216,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 310,4216,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 311,4216,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 312,4216,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 313,4216,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 314,4216,476,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 315,4212,234,Amino acids and Peptides,Small peptides,Aminoacids,0.89029217,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.061168670654297 316,4212,234,Amino acids and Peptides,Small peptides,Aminoacids,0.89029217,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,11.061168670654297 317,4212,234,Amino acids and Peptides,Small peptides,Aminoacids,0.89029217,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,11.061168670654297 318,4212,234,Amino acids and Peptides,Small peptides,Aminoacids,0.89029217,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,11.061168670654297 319,4211,536,Shikimates and Phenylpropanoids,Lignans,Neolignans,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1proton1methanol,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 320,4208,-1,,,,0.0,MS1_match,QUQPHWDTPGMPEX-YEDPJISVSA-N,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19-,21-,22+,23+,24-,25-,26+,27+,28+/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,C28H34O15,pos_2_2sodium,610.189770388,QUQPHWDTPGMPEX,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 321,4208,-1,,,,0.0,MS1_match,QUQPHWDTPGMPEX-YEDPJISVSA-N,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19-,21-,22+,23+,24-,25-,26+,27+,28+/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,C28H34O15,pos_2_2sodium,610.189770388,QUQPHWDTPGMPEX,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 322,4208,-1,,,,0.0,MS1_match,ARGKVCXINMKCAZ-UZRWAPQLSA-N,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O,C28H34O15,pos_2_2sodium,610.189770388,ARGKVCXINMKCAZ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 323,4208,-1,,,,0.0,MS1_match,ARGKVCXINMKCAZ-HAXTVYHKSA-N,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17?,19?,21?,22?,23?,24?,25?,26?,27-,28?/m0/s1",COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O[C@@H]4OC(C)C(O)C(O)C4O)cc3O2)cc1O,C28H34O15,pos_2_2sodium,610.189770388,ARGKVCXINMKCAZ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 324,4207,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 325,4207,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 326,4207,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 327,4207,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 328,4207,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 329,4207,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 330,4207,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 331,4203,-1,,,,0.34384134,ISDB,HOPILPCNVMYYFM-UTBUEMAESA-N,"InChI=1S/C20H31NO/c1-14-7-11-21-16(14)12-17-18(3)8-5-6-15(2)20(18,13-22)10-9-19(17,21)4/h6-7,16-17,22H,5,8-13H2,1-4H3/t16-,17+,18+,19+,20-/m0/s1",CC1=CCN2[C@H]1C[C@H]1[C@@]2(C)CC[C@]2(CO)C(C)=CCC[C@]12C,C20H31NO,,301.240564612,HOPILPCNVMYYFM,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Thelepogon elegans,83454.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Andropogoneae'],['Thelepogon'],['Thelepogon elegans'],4,0,5.375365376472473 332,4202,-1,,,,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_minus1proton1iron,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 333,4202,-1,,,,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_minus1proton1iron,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 334,4202,-1,,,,0.0,MS1_match,CBMYJHIOYJEBSB-UHFFFAOYSA-N,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3",CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,C19H32O2,pos_1_minus1proton1iron,292.240230264,CBMYJHIOYJEBSB,Terpenoids,Steroids,Androstane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 335,4201,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 336,4201,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 337,4201,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 338,4201,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 339,4201,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 340,4201,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 341,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 342,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 343,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 344,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 345,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 346,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 347,4201,-1,,,,0.0,MS1_match,WZNJWVWKTVETCG-YFKPBYRVSA-N,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,C8H10N2O4,pos_2MHNH3,198.0640568,WZNJWVWKTVETCG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 348,4199,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 349,4198,369,Fatty acids,Docosanoids,N-acyl amines,0.23608486,ISDB,DBUTWWBBBQFAJO-GVJFXGEUSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h3-5,7-8,10-11,14-15,17-18,20H,1,6,9,12-13,16,19H2,2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18-/m0/s1",C=C/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N,C18H29NO,,275.224914548,DBUTWWBBBQFAJO,Fatty acids,Docosanoids,,Pseudodistoma crucigaster,103242.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma crucigaster'],2,2,3.9443394541740417 350,4197,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1sodium,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 351,4197,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 352,4197,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 353,4197,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 354,4193,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 355,4193,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 356,4193,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 357,4193,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 358,4193,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ethylamine,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 359,4193,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 360,4193,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 361,4193,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 362,4192,276,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.6635474,ISDB,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.154189586639404 363,4190,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1proton1isopropanol,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 364,4189,303,Fatty acids,Fatty acyls,Hydrocarbons,0.7377289,ISDB,JEBIMSVVDVTZIY-UHFFFAOYSA-N,"InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3",CCCCCC=CCC=CCCCCCCC=O,C17H30O,,250.22966558,JEBIMSVVDVTZIY,Fatty acids,Fatty acyls,Fatty aldehydes,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.950915575027466 365,4187,-1,,,,0.7266969,ISDB,,,,,,,BWKILASWCLJPBO,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.906787633895874 366,4185,-1,,,,0.5372197,ISDB,GLFSTVQYXPOBGJ-UHFFFAOYSA-N,"InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22/h2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC(=O)C(=O)O,C19H36O3,,312.266445012,GLFSTVQYXPOBGJ,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,8.148878812789917 367,4184,-1,,,,0.76569664,ISDB,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,9.06278657913208 368,4182,554,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,0.7933667,ISDB,DCVUNQKEVPAWQP-UHFFFAOYSA-N,"InChI=1S/C24H37NO2/c1-16(2)18-8-11-22(3)17-7-12-23-10-5-6-19(23)24(22,13-9-20(26)27-4)21(18)25(14-17)15-23/h6,16-18,21H,5,7-15H2,1-4H3",COC(=O)CCC12C3=CCCC34CCC3CN(C4)C1C(C(C)C)CCC32C,C24H37NO2,,371.282429424,DCVUNQKEVPAWQP,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Daphniphyllum teijsmannii,6043925.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Daphniphyllaceae'],['Unknown'],['Daphniphyllum'],['Daphniphyllum teijsmannii'],4,3,8.673466682434082 369,4181,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1sodium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 370,4181,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 371,4179,-1,,,,0.2463963,ISDB,,,,,,,RESRNMIXCOXYHQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.9855852127075195 372,4178,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 373,4177,-1,,,,0.5226207,ISDB,KQBASRSRJMDOBH-GOSISDBHSA-N,"InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-18-13-17-14-19(23-2)15-21(22)20(17)16-24-18/h14-15,18,22H,3-13,16H2,1-2H3/t18-/m1/s1",CCCCCCCCCCC[C@@H]1Cc2cc(OC)cc(O)c2CO1,C21H34O3,,334.250794948,KQBASRSRJMDOBH,Polyketides,Chromanes,Azaphilones,Ononis natrix,1072855.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Trifolieae'],['Ononis'],['Ononis natrix'],4,0,6.090482711791992 374,4176,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_minus1proton1calcium,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 375,4173,-1,,,,0.62451726,ISDB,PTSMDILTYWXXSJ-SECBINFHSA-N,"InChI=1S/C12H14O/c1-9-4-2-5-10-6-3-7-11(13)8-12(9)10/h3,6-9H,2,4-5H2,1H3/t9-/m1/s1",C[C@@H]1CCCc2cccc(=O)cc21,C12H14O,,174.104465068,PTSMDILTYWXXSJ,,,,Grindelia hirsutula,278958.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Grindelia'],['Grindelia hirsutula'],4,0,6.4980690479278564 376,4172,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VQHSOMBJVWLPSR-WUJBLJFYSA-N,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,C12H24O11,pos_2_1proton1sodium,344.131861588,VQHSOMBJVWLPSR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 377,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,9.033941507339478 378,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.033941507339478 379,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.033941507339478 380,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,9.033941507339478 381,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,9.033941507339478 382,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,9.033941507339478 383,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.033941507339478 384,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,9.033941507339478 385,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,9.033941507339478 386,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,9.033941507339478 387,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,9.033941507339478 388,4171,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,9.033941507339478 389,4164,134,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.724977,ISDB,BXBVPYSHEOQGHP-UHFFFAOYSA-N,"InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3",COc1cc(COC(=O)CCCCCC(C)C)ccc1O,C17H26O4,,294.183109312,BXBVPYSHEOQGHP,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,8.399908065795898 390,4163,423,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ethylamine,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 391,4163,423,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ethylamine,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 392,4163,423,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ethylamine,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 393,4161,-1,,,,0.3533477,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.413390755653381 394,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 395,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-VKUWDBPGSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21+,22-,23-,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.16355564,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 396,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-UHFFFAOYSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 397,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 398,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 399,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 400,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-VKUWDBPGSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21+,22-,23-,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.16355564,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 401,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-UHFFFAOYSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 402,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 403,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 404,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,RPMNUQRUHXIGHK-SBDOOABHSA-N,"InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.16355564,RPMNUQRUHXIGHK,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 405,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KZWTWJUDNUMDPQ-FIEZUJDJSA-N,"InChI=1S/C27H30O14/c1-10-18(31)20(33)21(34)27(38-10)40-24-15(30)9-37-26(22(24)35)41-25-19(32)13-5-4-12(28)8-16(13)39-23(25)11-3-6-14(29)17(7-11)36-2/h3-8,10,15,18,20-22,24,26-31,33-35H,9H2,1-2H3/t10-,15-,18-,20+,21+,22+,24-,26-,27-/m1/s1",COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@H]2OC[C@@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)ccc1O,C27H30O14,pos_2_2sodium,578.16355564,KZWTWJUDNUMDPQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabis allionii,3931320.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis allionii'],6,0,6.0 406,4159,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KZWTWJUDNUMDPQ-FIEZUJDJSA-N,"InChI=1S/C27H30O14/c1-10-18(31)20(33)21(34)27(38-10)40-24-15(30)9-37-26(22(24)35)41-25-19(32)13-5-4-12(28)8-16(13)39-23(25)11-3-6-14(29)17(7-11)36-2/h3-8,10,15,18,20-22,24,26-31,33-35H,9H2,1-2H3/t10-,15-,18-,20+,21+,22+,24-,26-,27-/m1/s1",COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@H]2OC[C@@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)ccc1O,C27H30O14,pos_2_2sodium,578.16355564,KZWTWJUDNUMDPQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 407,4156,-1,,,,0.26258016,ISDB,UGSHXVXFFPLXBZ-YCIZVOMOSA-N,"InChI=1S/C14H22O4/c1-9-5-6-13(10(2)7-17-11(3)15)14(9)8-18-12(4)16/h7,9,13-14H,5-6,8H2,1-4H3/b10-7+/t9-,13-,14+/m0/s1",CC(=O)O/C=C(\C)[C@@H]1CC[C@H](C)[C@H]1COC(C)=O,C14H22O4,,254.151809184,UGSHXVXFFPLXBZ,Terpenoids,,,Nepeta ciliaris,6082678.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Nepeta'],['Nepeta ciliaris'],4,0,5.050320625305176 408,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 409,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 410,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 411,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 412,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 413,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 414,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 415,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 416,4153,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 417,4152,-1,,,,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1sodium,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 418,4151,-1,,,,0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1ethylamine,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 419,4150,-1,,,,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton1isopropanol,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 420,4150,-1,,,,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton1ethylamine,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 421,4148,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,pos_1_1proton,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 422,4147,678,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.5940068,ISDB,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.87602710723877 423,4146,271,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,URNVSZVQLKHKDE-JSAMJCSDSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,C28H48O3,pos_1_1proton1methanol,432.360345396,URNVSZVQLKHKDE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 424,4146,271,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,UJGZOSZMMQGHPD-UHFFFAOYSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,C28H48O3,pos_1_1proton1methanol,432.360345396,UJGZOSZMMQGHPD,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 425,4145,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,FELJDCNGZFDUNR-WDSKDSINSA-N,"InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1",C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C8H14N2O3,pos_2MK,186.100442308,FELJDCNGZFDUNR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 426,4142,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1proton1isopropanol,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 427,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 428,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 429,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 430,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 431,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 432,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 433,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 434,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 435,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 436,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 437,4136,-1,,,,0.0,MS1_match,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1ccc(O)c(O)c1,C8H8O4,pos_1_1proton,168.042258736,CFFZDZCDUFSOFZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 438,4136,-1,,,,0.0,MS1_match,IGMNYECMUMZDDF-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1cc(O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,IGMNYECMUMZDDF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 439,4136,-1,,,,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_2_2proton,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 440,4136,-1,,,,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_2_2proton,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 441,4135,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 442,4135,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 443,4134,-1,,,,0.0,MS1_match,XEHLLUQVSRLWMH-MZYWCHDMSA-N,"InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11+,12+,13-,16+/m0/s1",CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H23N5O5,pos_1_1sodium,365.169918836,XEHLLUQVSRLWMH,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 444,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 445,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 446,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 447,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 448,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 449,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 450,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 451,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 452,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 453,4131,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,XUSRQFSIUJWCKT-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,19-20H,3-18H2",OCCCCCCCCC=CCCCCCCCCO,C18H36O2,pos_1_1proton1ammonium,284.271530392,XUSRQFSIUJWCKT,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 454,4131,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,YIWUKEYIRIRTPP-UHFFFAOYSA-N,"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",CCCCC(CC)CO,C8H18O,pos_2MHCH3CN,130.135765196,YIWUKEYIRIRTPP,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 455,4126,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 456,4126,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ethylamine,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 457,4126,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 458,4126,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 459,4126,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 460,4126,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ethylamine,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 461,4126,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 462,4126,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 463,4125,-1,,,,0.0,MS1_match,ATKWJXUJUNLTFU-UHFFFAOYSA-N,"InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2",Oc1ccc(CN=C=S)cc1,C8H7NOS,pos_2MNa,165.024834844,ATKWJXUJUNLTFU,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 464,4124,508,,,,0.53080195,ISDB,,,,,,,UHWYQXNZIBLESO,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.1232078075408936 465,4123,-1,,,,0.0,MS1_match,NFNVDJGXRFEYTK-YUMQZZPRSA-N,"InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H20N2O5,pos_1_1potassium,260.13722174,NFNVDJGXRFEYTK,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 466,4122,-1,,,,0.0,MS1_match,VUMZOPMHFVDIMF-NLLHOBBWSA-N,"InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12,C29H28N4,pos_1_1proton1ammonium,432.231396896,VUMZOPMHFVDIMF,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 467,4121,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 468,4121,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 469,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 470,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 471,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 472,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 473,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 474,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 475,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 476,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 477,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 478,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 479,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 480,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 481,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0 482,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 483,4119,-1,,,,0.0,MS1_match,JGUZGNYPMHHYRK-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3",COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,C16H12O7,pos_1_1proton1isopropanol,316.058302724,JGUZGNYPMHHYRK,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 484,4118,-1,,,,0.36154848,ISDB,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.4461939334869385 485,4118,-1,,,,0.36154848,ISDB,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,7.4461939334869385 486,4118,-1,,,,0.36154848,ISDB,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,7.4461939334869385 487,4117,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,CWLVBFJCJXHUCF-RNPYNJAESA-N,"InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+",C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C,C16H26,pos_2_2sodium,218.203450832,CWLVBFJCJXHUCF,Fatty acids,Fatty acyls,Hydrocarbons,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 488,4114,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 489,4113,8,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,JYZJYKOZGGEXSX-UHFFFAOYSA-N,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)",CCCCCCCCCCCCC(O)C(=O)O,C14H28O3,pos_1_1proton1ammonium,244.203844756,JYZJYKOZGGEXSX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 490,4112,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1sodium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 491,4109,128,Fatty acids,Fatty amides,Primary amides,0.6440669,ISDB,OOCSVLHOTKHEFZ-UHFFFAOYSA-N,"InChI=1S/C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H2,21,22)",CCCCCCCCCCCCCCCCCCCC(N)=O,C20H41NO,,311.318814932,OOCSVLHOTKHEFZ,Fatty acids,Fatty amides,Primary amides,Annona glabra,209798.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona glabra'],1,3,5.07626748085022 492,4107,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_2MH,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 493,4107,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_2MH,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 494,4106,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,PMTMAFAPLCGXGK-JMTMCXQRSA-N,"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1",CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,C18H28O3,pos_1_1proton1methanol,292.203844756,PMTMAFAPLCGXGK,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 495,4106,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYKAXBUWOIRLGF-VMBRNALUSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+",CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O,C18H28O3,pos_1_1proton1methanol,292.203844756,OYKAXBUWOIRLGF,Fatty acids,Fatty acyls,Fatty ethers,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 496,4106,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,pos_1_1proton1methanol,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 497,4105,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.57217836,ISDB,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.788713455200195 498,4104,-1,,,,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_1_1proton1dmso,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 499,4104,-1,,,,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_1_1proton1dmso,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 500,4102,617,Amino acids and Peptides,Oligopeptides,Atisane diterpenoids,0.0,MS1_match,CFCKXIASHFYSNP-MLHZHTGQSA-N,"InChI=1S/C32H55N5O7/c1-11-20(5)26-30(42)35(9)22(7)27(39)33-16-15-25(38)44-24(18-19(3)4)29(41)37-17-13-14-23(37)28(40)34-32(8,21(6)12-2)31(43)36(26)10/h19-24,26H,11-18H2,1-10H3,(H,33,39)(H,34,40)/t20-,21+,22-,23-,24+,26-,32-/m0/s1",CC[C@@H](C)[C@]1(C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O,C32H55N5O7,pos_2_2proton3acetonitrile,621.4101491,CFCKXIASHFYSNP,Amino acids and Peptides,Oligopeptides,Cyclic peptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 501,4099,-1,,,,0.0,MS1_match,YVOCTABTPCVYNG-UHFFFAOYSA-N,"InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)",C=C(CCCCCC(=O)O)C(=C)CC(=O)O,C12H18O4,pos_1_1proton1ethylamine,226.120509056,YVOCTABTPCVYNG,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 502,4099,-1,,,,0.0,MS1_match,RZGFUGXQKMEMOO-BSANDHCLSA-N,"InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1",O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,C12H18O4,pos_1_1proton1ethylamine,226.120509056,RZGFUGXQKMEMOO,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 503,4098,85,Fatty acids,Fatty acyls,Hydroxy-hydroperoxyeicosatrienoic acids,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 504,4097,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 505,4097,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 506,4093,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-PYTIZSGZSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,24?,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 507,4093,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-KMQBRCISSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 508,4093,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 509,4093,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 510,4093,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 511,4093,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 512,4093,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 513,4093,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 514,4093,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 515,4093,-1,,,,0.0,MS1_match,AQQFWSYLUDMDBP-ODEMIOGVSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,AQQFWSYLUDMDBP,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 516,4093,-1,,,,0.0,MS1_match,HGWRKIOMUDWHHZ-WJRKJMBXSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,HGWRKIOMUDWHHZ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 517,4093,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 518,4093,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 519,4093,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 520,4093,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 521,4088,-1,,,,0.24765277,ISDB,BJULECFFERYMOK-GABKIWGSSA-N,"InChI=1S/C38H69N7O8/c1-10-12-13-14-15-16-17-18-30(47)39-21-31(48)40-22-32(49)43-29(20-26(5)6)35(51)45-38(8,9)37(53)41-23-33(50)44-34(27(7)11-2)36(52)42-28(24-46)19-25(3)4/h15-16,25-29,34,46H,10-14,17-24H2,1-9H3,(H,39,47)(H,40,48)(H,41,53)(H,42,52)(H,43,49)(H,44,50)(H,45,51)/b16-15-/t27-,28-,29-,34-/m0/s1",CCCCC/C=C\CCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](C)CC,C38H69N7O8,,751.520762168,BJULECFFERYMOK,Amino acids and Peptides,Oligopeptides,Peptaibols,Trichoderma viride,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.9906110763549805 522,4085,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 523,4084,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.8478097,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.891238689422607 524,4083,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1acetonitrile,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 525,4080,-1,,,,0.25871772,ISDB,NXIXBHMKUKUWCV-VSGBNLITSA-N,"InChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3/t27-,28-/m1/s1",CC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1,C29H36O,,400.276615772,NXIXBHMKUKUWCV,Terpenoids,,,Alpinia officinarum,477388.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Alpinia'],['Alpinia officinarum'],4,0,5.034870862960815 526,4077,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 527,4077,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 528,4077,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 529,4077,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 530,4077,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 531,4077,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 532,4077,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 533,4077,-1,,,,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1proton1ammonium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 534,4077,-1,,,,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1proton1ammonium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 535,4077,-1,,,,0.0,MS1_match,PMKQSEYPLQIEAY-UHFFFAOYSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)",O=C(O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 536,4077,-1,,,,0.0,MS1_match,PMKQSEYPLQIEAY-XCRNYIDWSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 537,4077,-1,,,,0.0,MS1_match,PMKQSEYPLQIEAY-XCRNYIDWSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 538,4077,-1,,,,0.0,MS1_match,KGXOHVOUKNLUNP-OWTLIXCDSA-N,"InChI=1S/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11+,12+,14-/m1/s1",O=C(Oc1c[nH]c2ccccc12)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,C14H15NO7,pos_1_1proton1methanol,309.08485182,KGXOHVOUKNLUNP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 539,4076,-1,,,,0.66759646,ISDB,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.670385837554932 540,4075,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.66836435,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.673457384109497 541,4074,61,Fatty acids,Sphingolipids,Sphingoid bases,0.6987452,ISDB,MIZMWVRZUWPMBI-UHFFFAOYSA-N,"InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H2,21,22)",CCCCCCCCCCCCCC=CC=CC=CC(N)=O,C20H35NO,,305.27186474,MIZMWVRZUWPMBI,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,4.294980764389038 542,4073,-1,,,,0.0,MS1_match,FKBRNPNAUOXZMQ-QLCVYAKKSA-N,"InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H13NO6,pos_1_1proton1methanol,279.074287136,FKBRNPNAUOXZMQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 543,4069,-1,,,,0.7005722,ISDB,HZBRTYLAHHYKNB-RDGPPVDQSA-N,"InChI=1S/C19H35NO/c1-2-3-4-5-9-17-11-10-16-8-6-7-13-19(16)14-12-18(15-21)20(17)19/h16-18,21H,2-15H2,1H3/t16-,17+,18-,19-/m0/s1",CCCCCC[C@@H]1CC[C@@H]2CCCC[C@]23CC[C@@H](CO)N13,C19H35NO,,293.27186474,HZBRTYLAHHYKNB,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Clavelina lepadiformis,941454.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina lepadiformis'],2,0,4.802288770675659 544,4066,-1,,,,0.22022423,ISDB,,,,,,,KXLLUVVNYPFZTI,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8808969259262085 545,4065,44,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VQCJUVLBCCMWJY-JSGCOSHPSA-N,"InChI=1S/C20H26N4O7S/c1-31-15-4-2-3-13-18(15)11(7-22-13)9-32-10-14(19(28)23-8-17(26)27)24-16(25)6-5-12(21)20(29)30/h2-4,7,12,14,22H,5-6,8-10,21H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t12-,14-/m0/s1",COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c12,C20H26N4O7S,pos_2_2proton2acetonitrile,466.152220172,VQCJUVLBCCMWJY,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 546,4061,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5 547,4061,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 548,4061,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)",CCCCCCC=CCCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 549,4061,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,NJTVGRDDFBKQLU-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(H,17,18)",CCCCCCCC=CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,NJTVGRDDFBKQLU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 550,4059,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,JQOHKCDMINQZRV-WDSKDSINSA-N,"InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1",NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C9H15N3O4,pos_2MH,229.10625596,JQOHKCDMINQZRV,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 551,4058,-1,,,,0.50192124,ISDB,GSLVTONCLQJXSA-UHFFFAOYSA-N,"InChI=1S/C20H28O/c1-13(2)17-11-14-7-8-18-15(6-5-9-20(18,3)4)10-16(14)12-19(17)21/h6,11-13,18,21H,5,7-10H2,1-4H3",CC(C)c1cc2c(cc1O)CC1=CCCC(C)(C)C1CC2,C20H28O,,284.214015516,GSLVTONCLQJXSA,Terpenoids,Diterpenoids,Icetexane diterpenoids,Uvaria klaineana,3867763.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Uvarieae'],['Uvaria'],['Uvaria klaineana'],4,0,6.007684946060181 552,4058,-1,,,,0.50192124,ISDB,GSLVTONCLQJXSA-GOSISDBHSA-N,"InChI=1S/C20H28O/c1-13(2)17-11-14-7-8-18-15(6-5-9-20(18,3)4)10-16(14)12-19(17)21/h6,11-13,18,21H,5,7-10H2,1-4H3/t18-/m1/s1",CC(C)c1cc2c(cc1O)CC1=CCCC(C)(C)[C@@H]1CC2,C20H28O,,284.214015516,GSLVTONCLQJXSA,Terpenoids,Diterpenoids,Icetexane diterpenoids,Salvia przewalskii,547902.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Salvia'],['Salvia przewalskii'],4,0,6.007684946060181 553,4054,443,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PBUXMVYWOSKHMF-WDSKDSINSA-N,"InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1",CSCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,C8H16N2O4S,pos_1_1proton1ethylamine,236.083077992,PBUXMVYWOSKHMF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 554,4052,-1,,,,0.0,MS1_match,YJWLCIANOBCQGW-HZJYTTRNSA-N,"InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,C25H39NO,pos_1_minus1proton1calcium,369.303164868,YJWLCIANOBCQGW,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 555,4051,-1,,,,0.0,MS1_match,QUTYKIXIUDQOLK-PRJMDXOYSA-N,"InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1",C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O,C10H13O10P,pos_1_1proton2acetonitrile,324.024633246,QUTYKIXIUDQOLK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 556,4050,8,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BZUNJUAMQZRJIP-UHFFFAOYSA-N,"InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)",O=C(O)CCCCCCCCCCCCCCO,C15H30O3,pos_1_1proton1ethylamine,258.21949482,BZUNJUAMQZRJIP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 557,4048,-1,,,,0.40620232,ISDB,NCYCYZXNIZJOKI-OVSJKPMPSA-N,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,C20H28O,,284.214015516,NCYCYZXNIZJOKI,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Galleria mellonella,952256.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Pyralidae'],['Unknown'],['Galleria'],['Galleria mellonella'],5,0,6.624809265136719 558,4046,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,MEGPURSNXMUDAE-RLMOJYMMSA-N,"InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1",CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3,C8H13NO2,pos_1_1proton1isopropanol,155.094628656,MEGPURSNXMUDAE,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 559,4045,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.8326983,ISDB,WHFHDVDXYKOSKI-UHFFFAOYSA-N,"InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3",C=Cc1ccc(CC)cc1,C10H12,,132.093900384,WHFHDVDXYKOSKI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Magnolia kobus,664531.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Magnoliaceae'],['Unknown'],['Magnolia'],['Magnolia kobus'],4,0,7.330793142318726 560,4044,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WHOOUMGHGSPMGR-UHFFFAOYSA-N,"InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2",O=CCc1c[nH]c2ccccc12,C10H9NO,pos_1_1proton1acetonitrile,159.068413908,WHOOUMGHGSPMGR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 561,4044,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NHIWCWBJAOXUBB-JTQLQIEISA-N,"InChI=1S/C10H9NO/c1-2-4-9-7(3-1)8(5-11-9)10-6-12-10/h1-5,10-11H,6H2/t10-/m0/s1",c1ccc2c([C@@H]3CO3)c[nH]c2c1,C10H9NO,pos_1_1proton1acetonitrile,159.068413908,NHIWCWBJAOXUBB,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 562,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 563,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 564,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 565,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 566,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 567,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 568,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 569,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 570,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 571,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 572,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 573,4043,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 574,4042,-1,,,,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 575,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 576,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 577,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 578,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 579,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 580,4042,-1,,,,0.0,MS1_match,FXLOVSHXALFLKQ-UHFFFAOYSA-N,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",Cc1ccc(C=O)cc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,FXLOVSHXALFLKQ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 581,4042,-1,,,,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 582,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 583,4040,-1,,,,0.0,MS1_match,NFNVDJGXRFEYTK-YUMQZZPRSA-N,"InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H20N2O5,pos_1_minus1proton1calcium,260.13722174,NFNVDJGXRFEYTK,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 584,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,8.014388799667358 585,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.014388799667358 586,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,8.014388799667358 587,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,8.014388799667358 588,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,8.014388799667358 589,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,8.014388799667358 590,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-UHFFFAOYSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)",CCCCCCCCC=CCCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,8.014388799667358 591,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.014388799667358 592,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.014388799667358 593,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Crambe hispanica,430389.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe hispanica'],6,0,8.014388799667358 594,4038,-1,,,,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,8.014388799667358 595,4037,-1,,,,0.7384961,ISDB,SXRYQQFROYXBDQ-UHFFFAOYSA-N,"InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)",COc1cc(C(=O)O)c2oc3c(O)c(OC)cc(C)c3c2c1,C16H14O6,,302.079038168,SXRYQQFROYXBDQ,Polyketides,Aromatic polyketides,Usnic acid and derivatives,Allium porrum,748378.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Allieae'],['Allium'],['Allium ampeloprasum'],4,0,6.953984498977661 596,4037,-1,,,,0.7384961,ISDB,SXRYQQFROYXBDQ-UHFFFAOYSA-N,"InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)",COc1cc(C(=O)O)c2oc3c(O)c(OC)cc(C)c3c2c1,C16H14O6,,302.079038168,SXRYQQFROYXBDQ,Polyketides,Aromatic polyketides,Usnic acid and derivatives,Allium ampeloprasum,748378.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Allieae'],['Allium'],['Allium ampeloprasum'],4,0,6.953984498977661 597,4037,-1,,,,0.7384961,ISDB,SXRYQQFROYXBDQ-UHFFFAOYSA-N,"InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)",COc1cc(C(=O)O)c2oc3c(O)c(OC)cc(C)c3c2c1,C16H14O6,,302.079038168,SXRYQQFROYXBDQ,Polyketides,Aromatic polyketides,Usnic acid and derivatives,Allium obliquum,34203.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Allieae'],['Allium'],['Allium obliquum'],4,0,6.953984498977661 598,4036,-1,,,,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_1_1sodium,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 599,4036,-1,,,,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_1_1sodium,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 600,4034,68,Amino acids and Peptides,Small peptides,Aminoacids,0.29561985,ISDB,FPITUXIDBIAZPP-HTRCEHHLSA-N,"InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1",O=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O,C8H10O5,,186.05282342,FPITUXIDBIAZPP,,,,Senecio scandens,742757.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio scandens'],4,0,5.182479381561279 601,4034,68,Amino acids and Peptides,Small peptides,Aminoacids,0.29561985,ISDB,FPITUXIDBIAZPP-HTRCEHHLSA-N,"InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1",O=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O,C8H10O5,,186.05282342,FPITUXIDBIAZPP,,,,Delairea odorata,304648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Delairea'],['Delairea odorata'],4,0,5.182479381561279 602,4034,68,Amino acids and Peptides,Small peptides,Aminoacids,0.29561985,ISDB,FPITUXIDBIAZPP-HTRCEHHLSA-N,"InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1",O=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O,C8H10O5,,186.05282342,FPITUXIDBIAZPP,,,,Senecio scandens var. incisus,282890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio scandens'],4,0,5.182479381561279 603,4033,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VHOLZZKNEBBHTH-YUMQZZPRSA-N,"InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H16N4O5,pos_1_1sodium,284.112069612,VHOLZZKNEBBHTH,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 604,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio conzattii,7609064.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio conzattii'],4,1,7.337632179260254 605,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UKOLHGAESA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12?/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio macedonicus,688686.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio macedonicus'],4,1,7.337632179260254 606,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-JUUAVEPRSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1",C/C=C(\C)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Ipomoea hederifolia,928064.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Convolvulaceae'],['Ipomoeeae'],['Ipomoea'],['Ipomoea hederifolia'],4,1,7.337632179260254 607,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-YHTXKQJMSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12-/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio ovatus,3899381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Arnoglossum'],['Arnoglossum ovatum'],4,1,7.337632179260254 608,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-JTPMTOLCSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@H](O)[C@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Farfugium japonicum,619957.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Farfugium'],['Farfugium japonicum'],4,1,7.337632179260254 609,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-CSZIUDOQSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Jacobaea aquatica,117022.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Jacobaea'],['Jacobaea aquatica'],4,1,7.337632179260254 610,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio aquaticus,117022.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Jacobaea'],['Jacobaea aquatica'],4,1,7.337632179260254 611,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Castilleja rhexifolia,937416.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Orobanchaceae'],['Pedicularideae'],['Castilleja'],['Castilleja rhexiifolia'],4,1,7.337632179260254 612,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-YHTXKQJMSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12-/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio chrysocoma,6056879.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio chrysocoma'],4,1,7.337632179260254 613,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-JTPMTOLCSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@H](O)[C@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Ligularia fischeri,619951.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia fischeri'],4,1,7.337632179260254 614,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio serra,794350.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio serra'],4,1,7.337632179260254 615,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio hydrophilus,3899493.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio hydrophilus'],4,1,7.337632179260254 616,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UBVZEVQESA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12-/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Pittocaulon praecox,711405.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Pittocaulon'],['Pittocaulon praecox'],4,1,7.337632179260254 617,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Delairea odorata,304648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Delairea'],['Delairea odorata'],4,1,7.337632179260254 618,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-FZJWOPFUSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m0/s1",C/C=C(/C)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Pittocaulon bombycophole,5794279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Pittocaulon'],['Pittocaulon bombycophole'],4,1,7.337632179260254 619,4031,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-FZJWOPFUSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m0/s1",C/C=C(/C)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Pittocaulon hintonii,5739580.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Pittocaulon'],['Pittocaulon hintonii'],4,1,7.337632179260254 620,4028,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5096613,ISDB,NERNKRPBSOBEHC-FHSXEEFOSA-N,"InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20-/m1/s1",C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO,C20H34O,,290.260965708,NERNKRPBSOBEHC,Terpenoids,Diterpenoids,Labdane diterpenoids,Apis mellifera,461645.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis mellifera'],4,2,7.038645267486572 621,4027,-1,,,,0.0,MS1_match,MAMOVOLEJFMGEH-UHFFFAOYSA-N,"InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCC(=O)NCc1ccccc1,C24H41NO,pos_1_minus1proton1iron,359.318814932,MAMOVOLEJFMGEH,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 622,4026,-1,,,,0.6717097,ISDB,JDVDGNAHTZMMBI-UHFFFAOYSA-N,"InChI=1S/C21H36O3/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(3)20(22)18(6-2)21(23-4)24-19/h5-16H2,1-4H3",CCCCCCCCCCCCc1oc(OC)c(CC)c(=O)c1C,C21H36O3,,336.266445012,JDVDGNAHTZMMBI,Polyketides,Cyclic polyketides,4-pyrone derivatives,Podolepis rugata,24091.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Podolepis'],['Podolepis rugata'],4,0,6.686838865280151 623,4020,-1,,,,0.0,MS1_match,CBFCDTFDPHXCNY-UHFFFAOYSA-N,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC,C20H42,pos_1_minus1proton2sodium,282.328651344,CBFCDTFDPHXCNY,Fatty acids,Fatty acyls,Hydrocarbons,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 624,4020,-1,,,,0.0,MS1_match,CBFCDTFDPHXCNY-UHFFFAOYSA-N,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC,C20H42,pos_1_minus1proton2sodium,282.328651344,CBFCDTFDPHXCNY,Fatty acids,Fatty acyls,Hydrocarbons,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 625,4020,-1,,,,0.0,MS1_match,CBFCDTFDPHXCNY-UHFFFAOYSA-N,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC,C20H42,pos_1_minus1proton2sodium,282.328651344,CBFCDTFDPHXCNY,Fatty acids,Fatty acyls,Hydrocarbons,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 626,4019,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,MWGNJVCCJCKLGJ-MMYMTLEZSA-N,"InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O,C30H36O10,pos_2_1calcium,556.2308473519998,MWGNJVCCJCKLGJ,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,1,6.5 627,4019,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,MWGNJVCCJCKLGJ-MMYMTLEZSA-N,"InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O,C30H36O10,pos_2_1calcium,556.2308473519998,MWGNJVCCJCKLGJ,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,1,6.5 628,4017,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 629,4017,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 630,4017,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 631,4017,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 632,4017,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 633,4017,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 634,4016,-1,,,,0.0,MS1_match,HQHCYKULIHKCEB-UHFFFAOYSA-N,"InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)",O=C(O)CCCCCCCCCCCCC(=O)O,C14H26O4,pos_1_1proton1acetonitrile,258.183109312,HQHCYKULIHKCEB,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 635,4012,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-LURJTMIESA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@](O)(CCO)CC(=O)O,C6H12O4,pos_2MK,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 636,4012,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(O)(CCO)CC(=O)O,C6H12O4,pos_2MK,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 637,4012,-1,,,,0.0,MS1_match,JWFRNGYBHLBCMB-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3",CC(O)C(O)C(O)CC=O,C6H12O4,pos_2MK,148.073558864,JWFRNGYBHLBCMB,Carbohydrates,Saccharides,Monosaccharides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0 638,4009,63,Amino acids and Peptides,Small peptides,Aminoacids,0.5412059,ISDB,MXNRLFUSFKVQSK-QMMMGPOBSA-O,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@H](N)C(=O)O,C9H21N2O2+,,189.15975433209,MXNRLFUSFKVQSK,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,7.664823532104492 639,4009,63,Amino acids and Peptides,Small peptides,Aminoacids,0.5412059,ISDB,MXNRLFUSFKVQSK-QMMMGPOBSA-O,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@H](N)C(=O)O,C9H21N2O2+,,189.15975433209,MXNRLFUSFKVQSK,Amino acids and Peptides,Small peptides,Aminoacids,Ardisia crenata,776705.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia crenata'],4,3,7.664823532104492 640,4009,63,Amino acids and Peptides,Small peptides,Aminoacids,0.5412059,ISDB,MXNRLFUSFKVQSK-QMMMGPOBSA-O,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@H](N)C(=O)O,C9H21N2O2+,,189.15975433209,MXNRLFUSFKVQSK,Amino acids and Peptides,Small peptides,Aminoacids,Psychotria punctata,171145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Psychotrieae'],['Psychotria'],['Psychotria punctata'],4,3,7.664823532104492 641,4009,63,Amino acids and Peptides,Small peptides,Aminoacids,0.5412059,ISDB,MXNRLFUSFKVQSK-QMMMGPOBSA-O,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@H](N)C(=O)O,C9H21N2O2+,,189.15975433209,MXNRLFUSFKVQSK,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,7.664823532104492 642,4005,310,Amino acids and Peptides,Small peptides,Aminoacids,0.5482869,ISDB,VCKPUUFAIGNJHC-LURJTMIESA-N,"InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1",Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O,C10H12N2O4,,224.079706864,VCKPUUFAIGNJHC,Amino acids and Peptides,Small peptides,Aminoacids,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,8.693147659301758 643,3999,-1,,,,0.0,MS1_match,OQMZNAMGEHIHNN-CMDGGOBGSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+",CCC(/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C,C29H46O,pos_1_minus1proton1iron,410.354866092,OQMZNAMGEHIHNN,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 644,3999,-1,,,,0.0,MS1_match,OQMZNAMGEHIHNN-CMDGGOBGSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+",CCC(/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C,C29H46O,pos_1_minus1proton1iron,410.354866092,OQMZNAMGEHIHNN,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 645,3999,-1,,,,0.0,MS1_match,LCFUUGFUQQAYMY-UHFFFAOYSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3",CCC(CCC(C)C1CCC2C3C(=O)C=C4C=CCCC4(C)C3CCC12C)C(C)C,C29H46O,pos_1_minus1proton1iron,410.354866092,LCFUUGFUQQAYMY,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 646,3999,-1,,,,0.0,MS1_match,LCFUUGFUQQAYMY-UHFFFAOYSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3",CCC(CCC(C)C1CCC2C3C(=O)C=C4C=CCCC4(C)C3CCC12C)C(C)C,C29H46O,pos_1_minus1proton1iron,410.354866092,LCFUUGFUQQAYMY,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 647,3997,-1,,,,0.0,MS1_match,PVXWBKJKWJZGQJ-DZQJYWQESA-N,"InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)/t11-,13+,14+,15-,16-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(Cc3ncc[nH]3)cc2)[C@H](O)[C@@H](O)[C@H]1O,C16H20N2O6,pos_2MFe,336.13213636,PVXWBKJKWJZGQJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 648,3997,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MHCH3CN,161.033291352,IHQDGXUYTSZGOG,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 649,3997,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MHCH3CN,161.033291352,IHQDGXUYTSZGOG,,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 650,3997,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MHCH3CN,161.033291352,IHQDGXUYTSZGOG,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 651,3997,-1,,,,0.0,MS1_match,FUCWJZPPDWREHP-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3",CSCCCCSC#N,C6H11NS2,pos_2MHCH3CN,161.033291352,FUCWJZPPDWREHP,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 652,3997,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 653,3997,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 654,3997,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 655,3997,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 656,3997,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 657,3996,114,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,ZHZKWZJLUNXOSN-UHFFFAOYSA-N,"InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3",CC(C)C(C)CC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C28H50O2,pos_1_1proton1ethylamine,418.38108084,ZHZKWZJLUNXOSN,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 658,3994,271,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,URNVSZVQLKHKDE-JSAMJCSDSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,C28H48O3,pos_1_1proton1methanol,432.360345396,URNVSZVQLKHKDE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 659,3994,271,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,UJGZOSZMMQGHPD-UHFFFAOYSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,C28H48O3,pos_1_1proton1methanol,432.360345396,UJGZOSZMMQGHPD,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 660,3993,-1,,,,0.39167744,ISDB,,,,,,,QZJDYFVPLXBWTK,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.5667097568511963 661,3992,99,Carbohydrates,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,AIVDIFJVLZSYIK-CWKFCGSDSA-N,"InChI=1S/C8H16O5/c1-10-5-4-13-8(9)7(12-3)6(5)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1",CO[C@@H]1[C@@H](OC)[C@H](OC)CO[C@@H]1O,C8H16O5,pos_2MHCH3CN,192.099773612,AIVDIFJVLZSYIK,Carbohydrates,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 662,3990,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,GYOZYWVXFNDGLU-XLPZGREQSA-N,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,C10H15N2O8P,pos_1_1proton,322.05660207,GYOZYWVXFNDGLU,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 663,3986,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.6911341,ISDB,VYAKIUWQLHRZGK-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12,C15H10O7,,302.04265266,VYAKIUWQLHRZGK,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,2,9.764536380767822 664,3982,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,pos_1_1proton1methanol,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 665,3982,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,TWAIOPPFLZEXCO-UHFFFAOYSA-N,"InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",CSCCCCCC(=O)C(=O)O,C8H14O3S,pos_1_1proton1isopropanol,190.066365308,TWAIOPPFLZEXCO,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 666,3980,10,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.23340061,ISDB,FQEXKDYDJPBGDO-BXODTBIZSA-N,"InChI=1S/C42H77NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h23,26-29,34-40,42,44-49H,4-22,24-25,30-32H2,1-3H3,(H,43,50)/b27-23+,29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCC,C42H77NO9,,739.559833044,FQEXKDYDJPBGDO,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Phallusia fumigata,1079543.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Ascidiidae'],['Unknown'],['Phallusia'],['Phallusia fumigata'],2,3,4.433602452278137 667,3979,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1ethylamine,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 668,3978,-1,,,,0.2102887,ISDB,OGHNTQURJHAVEE-UHFFFAOYSA-N,"InChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(36)37-31-30-32-26-28-33(35)29-27-32/h26-29,35H,2-25,30-31H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1,C34H60O3,,516.45424578,OGHNTQURJHAVEE,Polyketides,Aromatic polyketides,Catechols with side chains,Buddleja cordata,83885.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Scrophulariaceae'],['Buddlejeae'],['Buddleja'],['Buddleja cordata'],4,0,4.8411548137664795 669,3978,-1,,,,0.2102887,ISDB,OGHNTQURJHAVEE-UHFFFAOYSA-N,"InChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(36)37-31-30-32-26-28-33(35)29-27-32/h26-29,35H,2-25,30-31H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1,C34H60O3,,516.45424578,OGHNTQURJHAVEE,Polyketides,Aromatic polyketides,Catechols with side chains,Acca sellowiana,9529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Myrteae'],['Acca'],['Acca sellowiana'],4,0,4.8411548137664795 670,3978,-1,,,,0.2102887,ISDB,OGHNTQURJHAVEE-UHFFFAOYSA-N,"InChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(36)37-31-30-32-26-28-33(35)29-27-32/h26-29,35H,2-25,30-31H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1,C34H60O3,,516.45424578,OGHNTQURJHAVEE,Polyketides,Aromatic polyketides,Catechols with side chains,Feijoa sellowiana,9529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Myrteae'],['Acca'],['Acca sellowiana'],4,0,4.8411548137664795 671,3976,76,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.44228607,ISDB,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.769144296646118 672,3972,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,pos_1_1proton1dmso,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 673,3966,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.63628584,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,5.045143365859985 674,3965,-1,,,,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1ammonium,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 675,3965,-1,,,,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1ammonium,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 676,3965,-1,,,,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 677,3965,-1,,,,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 678,3965,-1,,,,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 679,3965,-1,,,,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 680,3965,-1,,,,0.0,MS1_match,SMQUZDBALVYZAC-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",O=Cc1ccccc1O,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,SMQUZDBALVYZAC,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 681,3965,-1,,,,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 682,3965,-1,,,,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 683,3965,-1,,,,0.0,MS1_match,IAVREABSGIHHMO-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",O=Cc1cccc(O)c1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,IAVREABSGIHHMO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 684,3965,-1,,,,0.0,MS1_match,CDRPUGZCRXZLFL-OWOJBTEDSA-N,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,C14H12O4,pos_2_2proton2acetonitrile,244.073558864,CDRPUGZCRXZLFL,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 685,3963,48,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NVPJTXMOQCANSN-MRVPVSSYSA-N,"InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1",O=C(O)C[C@@H](OC(=O)c1ccccc1)C(=O)O,C11H10O6,pos_1_1proton1ethylamine,238.04773804,NVPJTXMOQCANSN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 686,3962,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ethylamine,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 687,3962,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1acetonitrile,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 688,3962,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1acetonitrile,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 689,3962,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1ammonium,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 690,3960,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,ZZIKIHCNFWXKDY-GNTQXERDSA-N,"InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1",CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,C21H39NO6,pos_1_minus1proton1magnesium,401.277737968,ZZIKIHCNFWXKDY,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 691,3957,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.721319,ISDB,KFJQLAOTTSPBMT-UHFFFAOYSA-N,"InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3",Cc1cc2c(cn1)C(=O)OCC2,C9H9NO2,,163.063328528,KFJQLAOTTSPBMT,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Schultesia guianensis,335296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Gentianaceae'],['Chironieae'],['Schultesia'],['Schultesia guianensis'],4,0,6.8852760791778564 692,3957,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.721319,ISDB,KFJQLAOTTSPBMT-UHFFFAOYSA-N,"InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3",Cc1cc2c(cn1)C(=O)OCC2,C9H9NO2,,163.063328528,KFJQLAOTTSPBMT,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Schenkia spicata,1088278.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Gentianaceae'],['Chironieae'],['Schenkia'],['Schenkia spicata'],4,0,6.8852760791778564 693,3957,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.721319,ISDB,KFJQLAOTTSPBMT-UHFFFAOYSA-N,"InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3",Cc1cc2c(cn1)C(=O)OCC2,C9H9NO2,,163.063328528,KFJQLAOTTSPBMT,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Gentiana rigescens,691029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Gentianaceae'],['Gentianeae'],['Gentiana'],['Gentiana rigescens'],4,0,6.8852760791778564 694,3956,-1,,,,0.38987195,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.559487819671631 695,3948,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-XVFCMESISA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,C9H13N3O5,pos_2MH,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 696,3948,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-PSQAKQOGSA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m0/s1",N=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1,C9H13N3O5,pos_2MH,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 697,3944,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.43011504,ISDB,FTAGCSGVWJQDNN-IFPLRMGXSA-N,"InChI=1S/C20H20O10/c1-28-7-2-3-11-8(4-7)15(24)13-9(22)5-10(23)14(19(13)29-11)20-18(27)17(26)16(25)12(6-21)30-20/h2-5,12,16-18,20-23,25-27H,6H2,1H3/t12-,16-,17+,18-,20+/m1/s1",COc1ccc2oc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c3c(=O)c2c1,C20H20O10,,420.10564684,FTAGCSGVWJQDNN,Shikimates and Phenylpropanoids,Xanthones,Plant xanthones,Polygala tenuifolia,378129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Polygalaceae'],['Unknown'],['Polygala'],['Polygala tenuifolia'],4,1,6.2204601764678955 698,3939,54,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.2303735,ISDB,GMJKBBMXRYZKEP-WYRBGLKBSA-N,"InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1",CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,C40H78NO8P,,731.546505086,GMJKBBMXRYZKEP,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,3.4214940071105957 699,3937,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NULDUMWEBSEHPR-VCODSRCESA-N,"InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19?,20?,23-/m1/s1",COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C23H24O12,pos_1_1proton1ethylamine,492.126776208,NULDUMWEBSEHPR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 700,3937,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NULDUMWEBSEHPR-VCODSRCESA-N,"InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19?,20?,23-/m1/s1",COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C23H24O12,pos_1_1proton1ethylamine,492.126776208,NULDUMWEBSEHPR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 701,3933,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.7832714,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,3,8.633085489273071 702,3932,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 703,3932,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-REOHCLBHSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@H](O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.031694052,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 704,3932,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.03169405199999,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 705,3932,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-REOHCLBHSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@H](O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.031694052,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 706,3932,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.03169405199999,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 707,3932,-1,,,,0.0,MS1_match,RFSUNEUAIZKAJO-KVTDHHQDSA-N,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1",OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,RFSUNEUAIZKAJO,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 708,3932,-1,,,,0.0,MS1_match,CDAISMWEOUEBRE-GPIVLXJGSA-N,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,CDAISMWEOUEBRE,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 709,3932,-1,,,,0.0,MS1_match,WQZGKKKJIJFFOK-URLGYRAOSA-N,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1",OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,WQZGKKKJIJFFOK,Carbohydrates,Saccharides,Disaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 710,3932,-1,,,,0.0,MS1_match,WQZGKKKJIJFFOK-GASJEMHNSA-N,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,WQZGKKKJIJFFOK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 711,3932,-1,,,,0.0,MS1_match,BJHIKXHVCXFQLS-PUFIMZNGSA-N,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1",O=C(CO)[C@H](O)[C@H](O)[C@H](O)CO,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,BJHIKXHVCXFQLS,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 712,3932,-1,,,,0.0,MS1_match,BJHIKXHVCXFQLS-UYFOZJQFSA-N,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,BJHIKXHVCXFQLS,Carbohydrates,Saccharides,Monosaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 713,3932,-1,,,,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1proton,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 714,3932,-1,,,,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1proton,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 715,3932,-1,,,,0.0,MS1_match,UYUXSRADSPPKRZ-SKNVOMKLSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,UYUXSRADSPPKRZ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 716,3932,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 717,3932,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 718,3932,-1,,,,0.0,MS1_match,ALRHLSYJTWAHJZ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",O=C(O)CCO,C3H6O3,pos_2MHCH3CN,90.031694052,ALRHLSYJTWAHJZ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 719,3932,-1,,,,0.0,MS1_match,RXKJFZQQPQGTFL-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",O=C(CO)CO,C3H6O3,pos_2MHCH3CN,90.031694052,RXKJFZQQPQGTFL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 720,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 721,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 722,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 723,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 724,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 725,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 726,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 727,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 728,3927,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton1ethylamine,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 729,3927,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton1ethylamine,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 730,3927,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton1ethylamine,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 731,3927,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton1ethylamine,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 732,3925,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1ethylamine,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 733,3925,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1ethylamine,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 734,3925,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1ethylamine,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 735,3925,-1,,,,0.0,MS1_match,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,pos_1_1proton1ethylamine,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 736,3925,-1,,,,0.0,MS1_match,IKJHTJHAKMULPY-VQTJNVASSA-N,"InChI=1S/C20H24O8/c1-26-17-10-13(3-5-15(17)24)20(25)19(11-22)28-16-6-4-12(9-18(16)27-2)14(23)7-8-21/h3-6,9-10,19-22,24-25H,7-8,11H2,1-2H3/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(C(=O)CCO)cc2OC)ccc1O,C20H24O8,pos_2_2proton2acetonitrile,392.147117728,IKJHTJHAKMULPY,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 737,3925,-1,,,,0.0,MS1_match,CJBZBOQPGGQIOM-UHFFFAOYSA-N,"InChI=1S/C10H12O4/c1-6(10(12)13)7-3-4-8(11)9(5-7)14-2/h3-6,11H,1-2H3,(H,12,13)",COc1cc(C(C)C(=O)O)ccc1O,C10H12O4,pos_1_1proton1acetonitrile,196.073558864,CJBZBOQPGGQIOM,,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 738,3925,-1,,,,0.0,MS1_match,NXCPMSUBVRGTSE-UHFFFAOYSA-N,"InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3",COc1cc(C(=O)CCO)ccc1O,C10H12O4,pos_1_1proton1acetonitrile,196.073558864,NXCPMSUBVRGTSE,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 739,3925,-1,,,,0.0,MS1_match,NPNAJGCZQBQWQZ-NSCUHMNNSA-N,"InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+",COc1cc(/C=C/CO)cc(O)c1O,C10H12O4,pos_1_1proton1acetonitrile,196.073558864,NPNAJGCZQBQWQZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 740,3925,-1,,,,0.0,MS1_match,JAAYVMHPQAMBJS-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3",COC(=O)c1cn(OC)c2ccccc12,C11H11NO3,pos_1_1proton1methanol,205.073893212,JAAYVMHPQAMBJS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 741,3925,-1,,,,0.0,MS1_match,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",Oc1ccc(O)cc1,C6H6O2,pos_2MHNH3,110.036779432,QIGBRXMKCJKVMJ,Shikimates and Phenylpropanoids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 742,3925,-1,,,,0.0,MS1_match,YCIMNLLNPGFGHC-UHFFFAOYSA-N,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",Oc1ccccc1O,C6H6O2,pos_2MHNH3,110.036779432,YCIMNLLNPGFGHC,Shikimates and Phenylpropanoids,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 743,3925,-1,,,,0.0,MS1_match,YCIMNLLNPGFGHC-UHFFFAOYSA-N,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",Oc1ccccc1O,C6H6O2,pos_2MHNH3,110.036779432,YCIMNLLNPGFGHC,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 744,3923,-1,,,,0.27239463,ISDB,UUVVPOMHZJKZSI-GFCCVEGCSA-N,"InChI=1S/C12H14O2/c1-8-3-4-10-9(7-8)11(13)5-6-12(10,2)14/h3-4,7,14H,5-6H2,1-2H3/t12-/m1/s1",Cc1ccc2c(c1)C(=O)CC[C@@]2(C)O,C12H14O2,,190.099379688,UUVVPOMHZJKZSI,Terpenoids,Sesquiterpenoids,,Piptostigma fugax,3867334.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Piptostigmateae'],['Piptostigma'],['Piptostigma fugax'],4,0,5.0895785093307495 745,3923,-1,,,,0.27239463,ISDB,UUVVPOMHZJKZSI-GFCCVEGCSA-N,"InChI=1S/C12H14O2/c1-8-3-4-10-9(7-8)11(13)5-6-12(10,2)14/h3-4,7,14H,5-6H2,1-2H3/t12-/m1/s1",Cc1ccc2c(c1)C(=O)CC[C@@]2(C)O,C12H14O2,,190.099379688,UUVVPOMHZJKZSI,Terpenoids,Sesquiterpenoids,,Zanthoxylum ailanthoides,806818.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum ailanthoides'],4,0,5.0895785093307495 746,3922,45,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 747,3922,45,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1proton1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 748,3922,45,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 749,3921,-1,,,,0.3211597,ISDB,MQFAJBBHEYTHKF-BIIVOSGPSA-N,"InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)/t6-,7-,8+/m0/s1",COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(=O)O,C11H14O6,,242.079038168,MQFAJBBHEYTHKF,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Olea europaea,23729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Oleaceae'],['Oleeae'],['Olea'],['Olea europaea'],4,0,5.28463876247406 750,3920,-1,,,,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MK,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 751,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 752,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 753,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 754,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 755,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 756,3920,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 757,3920,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 758,3920,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 759,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 760,3920,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 761,3920,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 762,3920,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 763,3920,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 764,3920,-1,,,,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MK,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 765,3920,-1,,,,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MK,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 766,3920,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 767,3920,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1sodium,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 768,3919,55,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29316258,ISDB,LHTFDJUSHWHGTR-MAUKXSAKSA-N,"InChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h15,18H,5-14H2,1-4H3,(H,19,20)/t15-,18+/m0/s1",CCCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O,C18H35NO3,,313.26169398,LHTFDJUSHWHGTR,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,4.672650337219238 769,3917,-1,,,,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_2MNa,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 770,3916,266,,,,0.0,MS1_match,FUZGJRALEKGYPO-UZLMLTDASA-N,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,60H,1,13-24,26H2,2-11H3/b34-25+,41-30?,42-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51+/m1/s1",C=Cc1c(C)c2[nH]c1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@@H](C(=O)OC)C3=C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C55H72N4O6,pos_2MCa,884.545186024,FUZGJRALEKGYPO,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 771,3914,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.20357881,ISDB,CTAWCRPKEDDYPZ-UHFFFAOYSA-N,"InChI=1S/C19H14O4/c1-12-15-9-13(3-2-8-20)4-6-16(15)23-19(12)14-5-7-17-18(10-14)22-11-21-17/h2-10H,11H2,1H3",Cc1c(-c2ccc3c(c2)OCO3)oc2ccc(C=CC=O)cc12,C19H14O4,,306.089208928,CTAWCRPKEDDYPZ,Shikimates and Phenylpropanoids,Flavonoids,,Caryodaphnopsis baviensis,6025616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Caryodaphnopsis'],['Caryodaphnopsis baviensis'],4,2,5.8143152594566345 772,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 773,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKSDGJDHHZEWEP-SNAWJCMRSA-N,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",O=C(O)/C=C/c1cccc(O)c1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,KKSDGJDHHZEWEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 774,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 775,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 776,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 777,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 778,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 779,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 780,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 781,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 782,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 783,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 784,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 785,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 786,3913,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,BTNMPGBKDVTSJY-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",O=C(O)C(=O)Cc1ccccc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,BTNMPGBKDVTSJY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 787,3910,-1,,,,0.0,MS1_match,KYVPWJSGFKNNLD-ABEVXSGRSA-N,"InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/t12-,14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12,C19H30O5S,pos_1_1proton1ethylamine,370.18139506,KYVPWJSGFKNNLD,Terpenoids,Steroids,Androstane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 788,3909,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton2acetonitrile,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 789,3908,-1,,,,0.0,MS1_match,DLVYTANECMRFGX-UHFFFAOYSA-N,"InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3",CC1=C(O)C(=O)CO1,C5H6O3,pos_1_1proton1ethylamine,114.031694052,DLVYTANECMRFGX,Polyketides,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 790,3908,-1,,,,0.0,MS1_match,VANNPISTIUFMLH-UHFFFAOYSA-N,InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2,O=C1CCCC(=O)O1,C5H6O3,pos_1_1proton1ethylamine,114.031694052,VANNPISTIUFMLH,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 791,3908,-1,,,,0.0,MS1_match,AXFYFNCPONWUHW-UHFFFAOYSA-N,"InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)",CC(C)(O)CC(=O)O,C5H10O3,pos_1_1proton1acetonitrile,118.06299418,AXFYFNCPONWUHW,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 792,3908,-1,,,,0.0,MS1_match,REKYPYSUBKSCAT-UHFFFAOYSA-N,"InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)",CCC(O)CC(=O)O,C5H10O3,pos_1_1proton1acetonitrile,118.06299418,REKYPYSUBKSCAT,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 793,3903,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZNXZGRMVNNHPCA-VIFPVBQESA-N,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,C11H22N2O4S,pos_1_minus1proton1iron,278.130028184,ZNXZGRMVNNHPCA,Fatty acids,Fatty amides,N-acyl amines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 794,3903,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_2MFe,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 795,3901,248,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QZZGJDVWLFXDLK-UHFFFAOYSA-N,"InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,C24H48O2,pos_1_minus1proton1magnesium,368.3654307759999,QZZGJDVWLFXDLK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 796,3899,-1,,,,0.0,MS1_match,ASPNXCICLVYQCJ-UVLCOCDESA-N,"InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)/t12-,14+,15+,16-,17-/m1/s1",COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C17H22N2O7,pos_1_1proton,366.142701044,ASPNXCICLVYQCJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 797,3898,150,Amino acids and Peptides,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 798,3896,-1,,,,0.0,MS1_match,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,pos_1_minus1proton2sodium,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 799,3896,-1,,,,0.0,MS1_match,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,pos_1_minus1proton2sodium,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 800,3891,-1,,,,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_1_1proton2acetonitrile,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 801,3891,-1,,,,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_1_1proton2acetonitrile,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 802,3891,-1,,,,0.0,MS1_match,HSPSXROIMXIJQW-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C10H14N4O5,pos_1_1proton2acetonitrile,270.096419548,HSPSXROIMXIJQW,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 803,3887,8,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1ethylamine,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 804,3886,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_2sodium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 805,3886,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_2sodium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 806,3885,11,Alkaloids,Fatty acyls,Hydrocarbons,0.76974493,ISDB,,,,,,,AYEGWZGUAQDVNB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.078979730606079 807,3883,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.66453874,ISDB,LEHOTFFKMJEONL-UHFFFAOYSA-N,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",Oc1nc(O)c2nc(O)[nH]c2n1,C5H4N4O3,,168.028339988,LEHOTFFKMJEONL,Alkaloids,,,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,0,6.6581549644470215 808,3881,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 809,3881,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 810,3881,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 811,3880,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ammonium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 812,3880,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1acetonitrile,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 813,3880,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1acetonitrile,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 814,3877,72,Amino acids and Peptides,Small peptides,Polyamines,0.66106594,ISDB,FONIWJIDLJEJTL-UHFFFAOYSA-N,"InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)",CC(=O)NCCCCNCCCN,C9H21N3O,,187.168462292,FONIWJIDLJEJTL,Alkaloids,Ornithine alkaloids,Polyamines,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,3,8.144263744354248 815,3876,-1,,,,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton1dmso,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 816,3876,-1,,,,0.0,MS1_match,DFYRUELUNQRZTB-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",COc1cc(C(C)=O)ccc1O,C9H10O3,pos_1_1proton1dmso,166.06299418,DFYRUELUNQRZTB,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 817,3876,-1,,,,0.0,MS1_match,ITATYELQCJRCCK-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3",COC(=O)C(O)c1ccccc1,C9H10O3,pos_1_1proton1dmso,166.06299418,ITATYELQCJRCCK,Shikimates and Phenylpropanoids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 818,3875,481,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1isopropanol,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 819,3873,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.821901,ISDB,WHFHDVDXYKOSKI-UHFFFAOYSA-N,"InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3",C=Cc1ccc(CC)cc1,C10H12,,132.093900384,WHFHDVDXYKOSKI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Magnolia kobus,664531.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Magnoliaceae'],['Unknown'],['Magnolia'],['Magnolia kobus'],4,0,7.287604093551636 820,3872,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_1_1proton1ammonium,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 821,3871,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.79741895,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.689675807952881 822,3871,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.79741895,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.689675807952881 823,3870,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.6750785,ISDB,KEAYVGHLOUCYNN-WAYWQWQTSA-N,"InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h5-6,20-22,26-27H,2-4,7-19H2,1H3/b6-5-",CCCC/C=C\CCCCCCCCCCCCCc1cc(O)cc(O)c1,C25H42O2,,374.31848058399993,KEAYVGHLOUCYNN,Polyketides,Aromatic polyketides,Catechols with side chains,Ardisia silvestris,5738309.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia silvestris'],4,0,6.700314044952393 824,3870,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.6750785,ISDB,KEAYVGHLOUCYNN-WAYWQWQTSA-N,"InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h5-6,20-22,26-27H,2-4,7-19H2,1H3/b6-5-",CCCC/C=C\CCCCCCCCCCCCCc1cc(O)cc(O)c1,C25H42O2,,374.31848058399993,KEAYVGHLOUCYNN,Polyketides,Aromatic polyketides,Catechols with side chains,Ardisia gigantifolia,675655.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia gigantifolia'],4,0,6.700314044952393 825,3869,-1,,,,0.0,MS1_match,RLUNZDBRDATPEN-ZPXCOTPISA-N,"InChI=1S/C39H42O18/c1-52-23-9-16(10-24(53-2)30(23)45)3-8-27(44)54-20-6-4-17(5-7-20)18-11-19-13-22(43)29(33(48)28(19)21(42)12-18)37-38(35(50)32(47)25(14-40)55-37)57-39-36(51)34(49)31(46)26(15-41)56-39/h3-10,12-13,25-26,31-32,34-41,43,45-51H,11,14-15H2,1-2H3/b8-3+/t25-,26-,31-,32-,34+,35+,36-,37+,38-,39+/m1/s1",COc1cc(/C=C/C(=O)Oc2ccc(C3=CC(=O)c4c(cc(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4O)C3)cc2)cc(OC)c1O,C39H42O18,pos_3_3sodium,798.237114504,RLUNZDBRDATPEN,Shikimates and Phenylpropanoids,,,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0 826,3865,200,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,ZMPGJEYFRZCHQC-UHFFFAOYSA-N,"InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)c1cccnc1,C11H17N2O2+,pos_1_1sodium,209.12845420409,ZMPGJEYFRZCHQC,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 827,3864,-1,,,,0.0,MS1_match,XWOBNBRUDDUEEY-UWVGGRQHSA-N,"InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C12H20N4O3,pos_1_1proton2acetonitrile,268.1535405,XWOBNBRUDDUEEY,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 828,3864,-1,,,,0.0,MS1_match,LLTRNSKZFVUNLQ-UHFFFAOYSA-N,"InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3",CSCCCCCCC=NO,C8H17NOS,pos_2MH,175.103085164,LLTRNSKZFVUNLQ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 829,3861,61,Fatty acids,Sphingolipids,Sphingoid bases,0.6334923,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.033969163894653 830,3860,-1,,,,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton1ethylamine,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 831,3859,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.21924073,ISDB,FQEXKDYDJPBGDO-BXODTBIZSA-N,"InChI=1S/C42H77NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h23,26-29,34-40,42,44-49H,4-22,24-25,30-32H2,1-3H3,(H,43,50)/b27-23+,29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCC,C42H77NO9,,739.559833044,FQEXKDYDJPBGDO,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Phallusia fumigata,1079543.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Ascidiidae'],['Unknown'],['Phallusia'],['Phallusia fumigata'],2,1,3.376962900161743 832,3858,372,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.63924086,ISDB,SZQQHKQCCBDXCG-UHFFFAOYSA-N,"InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-15H,2-9H2,1H3,(H,17,18)",CCCCCCCCCC=CC=CC=CC(=O)O,C16H26O2,,250.193280072,SZQQHKQCCBDXCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.556963443756104 833,3855,396,Fatty acids,Fatty Acids and Conjugates,Acyclic monoterpenoids,0.24397653,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.975906133651733 834,3854,-1,,,,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MHNH3,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 835,3852,253,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.6631021,ISDB,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.152408361434937 836,3852,253,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.6631021,ISDB,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,10.152408361434937 837,3849,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 838,3849,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 839,3849,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 840,3849,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,6.5 841,3849,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-GJZGRUSLSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 842,3849,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 843,3849,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5 844,3846,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_1_1proton,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0 845,3846,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_1_1proton,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0 846,3846,-1,,,,0.0,MS1_match,IQYYAZNEJJZDLV-LFKMRFHZSA-N,"InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(37-9)40-24-18(32)14(30)8-36-26(24)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C26H28O14,pos_1_1proton,564.147905576,IQYYAZNEJJZDLV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0 847,3846,-1,,,,0.0,MS1_match,CHFRWKVICNHHDN-NQMVIOCRSA-N,"InChI=1S/C26H28O14/c27-8-14-17(31)20(34)25(37-14)39-23-15(9-28)38-26(21(35)19(23)33)40-24-18(32)16-12(30)6-11(29)7-13(16)36-22(24)10-4-2-1-3-5-10/h1-7,14-15,17,19-21,23,25-31,33-35H,8-9H2/t14-,15+,17+,19+,20-,21+,23+,25+,26-/m1/s1",O=c1c(O[C@H]2O[C@@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12,C26H28O14,pos_1_1proton,564.1479055759999,CHFRWKVICNHHDN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0 848,3846,-1,,,,0.0,MS1_match,RVWLTFGJPNHVOT-JMZFCNQTSA-N,"InChI=1S/C17H33NO11S3/c1-31(23,24)10-8-6-4-2-3-5-7-9-13(18-29-32(25,26)27)30-17-16(22)15(21)14(20)12(11-19)28-17/h12,14-17,19-22H,2-11H2,1H3,(H,25,26,27)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",CS(=O)(=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H33NO11S3,pos_1_1proton1acetonitrile,523.121573876,RVWLTFGJPNHVOT,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 849,3845,227,Alkaloids,Ornithine alkaloids,Polyamines,0.78863096,ISDB,XMZKGYUPPWJMNS-RMKNXTFCSA-N,"InChI=1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/b9-6+",NCCCNCCCCNC(=O)/C=C/c1ccc(O)cc1,C16H25N3O2,,291.19467704,XMZKGYUPPWJMNS,Alkaloids,Ornithine alkaloids,Polyamines,Colocasia esculenta,1008203.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Colocasieae'],['Colocasia'],['Colocasia esculenta'],4,3,8.654523849487305 850,3843,-1,,,,0.46950293,ISDB,GQVCGTRDXSDAHC-DDUFMXSOSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,29-/m0/s1",CO[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Mallotus nudiflorus,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,0,5.878011703491211 851,3843,-1,,,,0.46950293,ISDB,GQVCGTRDXSDAHC-UHFFFAOYSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3",COC1C=C2C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(O)CC12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Trewia nudiflora,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,0,5.878011703491211 852,3842,-1,,,,0.0,MS1_match,OSOVVCPVEQJCEH-SBSLZYLESA-N,"InChI=1S/C19H32O9/c1-9(21)5-6-19-17(2,3)7-10(15(25)18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,9-16,20-25H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,12+,13-,14+,15-,16+,18-,19+/m0/s1",C[C@H](O)/C=C/[C@]12O[C@@]1(C)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O9,pos_1_1proton1acetonitrile,404.204632604,OSOVVCPVEQJCEH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 853,3838,128,Fatty acids,Fatty amides,Primary amides,0.8355919,ISDB,BKSKLPMHTCDKMA-YYIAUSFCSA-N,"InChI=1S/C17H33NO/c1-3-5-6-8-16-14(4-2)13-15(10-12-19)17-9-7-11-18(16)17/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1",CCCCC[C@@H]1[C@H](CC)C[C@H](CCO)[C@H]2CCCN12,C17H33NO,,267.256214676,BKSKLPMHTCDKMA,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Oophaga pumilio,891119.0,['Eukaryota'],['Metazoa'],['Chordata'],['Amphibia'],['Anura'],['Dendrobatidae'],['Unknown'],['Oophaga'],['Oophaga pumilio'],2,0,5.342367649078369 854,3837,71,Alkaloids,Small peptides,Dipeptides,0.4115325,ISDB,FQSBLIMRQAXEGY-JXFKEZNVSA-N,"InChI=1S/C20H19N3O3/c1-2-20(26)19-21-15-11-7-6-10-14(15)18(25)23(19)16(17(24)22-20)12-13-8-4-3-5-9-13/h3-11,16,26H,2,12H2,1H3,(H,22,24)/t16-,20-/m0/s1",CC[C@@]1(O)NC(=O)[C@H](Cc2ccccc2)n2c1nc1ccccc1c2=O,C20H19N3O3,,349.142641468,FQSBLIMRQAXEGY,Alkaloids,Peptide alkaloids,Other indole diketopiperazine alkaloids,Aspergillus versicolor,534823.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus versicolor'],1,1,3.1461299657821655 855,3836,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 856,3836,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 857,3836,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 858,3836,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 859,3836,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 860,3836,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 861,3835,-1,,,,0.0,MS1_match,QRXRWDDFTQIZAV-UHFFFAOYSA-N,"InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",C[S+]([O-])CCCCCCCCC(N)C(=O)O,C11H23NO3S,pos_1_1potassium,249.139864596,QRXRWDDFTQIZAV,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 862,3833,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.71299446,ISDB,YJFOZRTWRVNHOG-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3",Cc1ccc(C)c2c1C=CCC2C,C13H16,,172.125200512,YJFOZRTWRVNHOG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Cistus creticus,595858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Cistaceae'],['Unknown'],['Cistus'],['Cistus creticus'],4,3,8.351977825164795 863,3829,-1,,,,0.0,MS1_match,AUTZLTCWRDPAPV-UHFFFAOYSA-N,"InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3",Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O,C19H16O6,pos_1_1proton1methanol,340.094688232,AUTZLTCWRDPAPV,Polyketides,Chromanes,Chromones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 864,3829,-1,,,,0.0,MS1_match,FHYQIQMSODIFCP-ZMOFONSMSA-N,"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)ccc1O,C20H20O7,pos_1_1proton,372.12090298,FHYQIQMSODIFCP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 865,3829,-1,,,,0.0,MS1_match,FHYQIQMSODIFCP-ZZXKWVIFSA-N,"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+",COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)O)cc3C2CO)ccc1O,C20H20O7,pos_1_1proton,372.12090298,FHYQIQMSODIFCP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 866,3829,-1,,,,0.0,MS1_match,ULSUXBXHSYSGDT-UHFFFAOYSA-N,"InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3",COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,C20H20O7,pos_1_1proton,372.1209029799999,ULSUXBXHSYSGDT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 867,3829,-1,,,,0.0,MS1_match,FHYQIQMSODIFCP-ZZXKWVIFSA-N,"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+",COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)O)cc3C2CO)ccc1O,C20H20O7,pos_1_1proton,372.12090298,FHYQIQMSODIFCP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 868,3829,-1,,,,0.0,MS1_match,FHYQIQMSODIFCP-ZMOFONSMSA-N,"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)ccc1O,C20H20O7,pos_1_1proton,372.12090298,FHYQIQMSODIFCP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 869,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 870,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 871,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 872,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 873,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 874,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 875,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 876,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 877,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 878,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 879,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 880,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,3,7.5 881,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,3,7.5 882,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 883,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 884,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,3,7.5 885,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,3,7.5 886,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,3,7.5 887,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,3,7.5 888,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,3,7.5 889,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,3,7.5 890,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 891,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 892,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 893,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,3,7.5 894,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 895,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 896,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 897,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 898,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 899,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 900,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 901,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 902,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 903,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 904,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 905,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 906,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 907,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 908,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 909,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 910,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 911,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 912,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 913,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,3,7.5 914,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,3,7.5 915,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 916,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,3,7.5 917,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 918,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,3,7.5 919,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,3,7.5 920,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,3,7.5 921,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,3,7.5 922,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,3,7.5 923,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 924,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 925,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 926,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,3,7.5 927,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 928,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 929,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 930,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 931,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 932,3828,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 933,3827,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OROLDOQHKPWCGQ-JQWIXIFHSA-N,"InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/t10-,12-/m0/s1",N[C@@H](Cc1c[n+](C=CC2=CC(C(=O)O)=N[C@H](C(=O)O)C2)c[nH]1)C(=O)[O-],C15H16N4O6,pos_1_1proton1methanol,348.106984232,OROLDOQHKPWCGQ,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 934,3826,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 935,3826,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 936,3826,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 937,3826,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 938,3826,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 939,3822,678,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.53090656,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.623626232147217 940,3820,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,MBDOYVRWFFCFHM-SNAWJCMRSA-N,"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",CCC/C=C/C=O,C6H10O,pos_1_1proton1dmso,98.07316494,MBDOYVRWFFCFHM,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 941,3819,-1,,,,0.4354427,ISDB,,,,,,,DRTHRWYJKFGBCU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.7417707443237305 942,3816,173,Amino acids and Peptides,Small peptides,Tripeptides,0.0,MS1_match,RFWGABANNQMHMZ-ZCHJGGQASA-N,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,C25H32O13,pos_1_1proton1ethylamine,540.1842910839998,RFWGABANNQMHMZ,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 943,3816,173,Amino acids and Peptides,Small peptides,Tripeptides,0.0,MS1_match,RFWGABANNQMHMZ-ZCHJGGQASA-N,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,C25H32O13,pos_1_1proton1ethylamine,540.1842910839998,RFWGABANNQMHMZ,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 944,3814,276,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.43227407,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],4,1,6.229096293449402 945,3814,276,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.43227407,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],4,1,6.229096293449402 946,3813,252,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 947,3813,252,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 948,3813,252,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 949,3813,252,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 950,3812,-1,,,,0.0,MS1_match,DFPAKSUCGFBDDF-UHFFFAOYSA-N,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",NC(=O)c1cccnc1,C6H6N2O,pos_2MCH3CNNa,122.048012812,DFPAKSUCGFBDDF,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 951,3812,-1,,,,0.0,MS1_match,PFTAWBLQPZVEMU-UKRRQHHQSA-N,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,C15H14O6,pos_1_1proton1ammonium,290.07903816799995,PFTAWBLQPZVEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 952,3812,-1,,,,0.0,MS1_match,PFTAWBLQPZVEMU-UKRRQHHQSA-N,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,C15H14O6,pos_1_1proton1ammonium,290.07903816799995,PFTAWBLQPZVEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 953,3812,-1,,,,0.0,MS1_match,PFTAWBLQPZVEMU-DZGCQCFKSA-N,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,C15H14O6,pos_1_1proton1ammonium,290.07903816799995,PFTAWBLQPZVEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 954,3812,-1,,,,0.0,MS1_match,FSVMLWOLZHGCQX-SOUVJXGZSA-N,"InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1",Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O)cc1,C15H14O6,pos_1_1proton1ammonium,290.079038168,FSVMLWOLZHGCQX,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 955,3811,-1,,,,0.0,MS1_match,KLTJWWZVRSXPKD-SFHVURJKSA-N,"InChI=1S/C13H28N2OS2/c1-18(16)12-10-8-6-4-2-3-5-7-9-11-15-13(14)17/h2-12H2,1H3,(H3,14,15,17)/t18-/m0/s1",C[S@+]([O-])CCCCCCCCCCCNC(=N)S,C13H28N2OS2,pos_1_1proton1isopropanol,292.164305516,KLTJWWZVRSXPKD,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0 956,3810,-1,,,,0.2698392,ISDB,SOKIHCAMPJLTAJ-XWFTXFNQSA-N,"InChI=1S/C36H58O2/c1-23(2)11-14-30(37)38-29-17-19-34(8)27(32(29,5)6)16-20-36(10)28(34)13-12-26-31-25(4)24(3)15-18-33(31,7)21-22-35(26,36)9/h11,24,26-29,31H,4,12-22H2,1-3,5-10H3/t24-,26?,27?,28?,29-,31?,33+,34-,35+,36+/m0/s1",C=C1C2C3CCC4[C@@]5(C)CC[C@H](OC(=O)CC=C(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@@H]1C,C36H58O2,,522.443681096,SOKIHCAMPJLTAJ,Terpenoids,Triterpenoids,Lupane triterpenoids,Pergularia tomentosa,706034.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Apocynaceae'],['Asclepiadeae'],['Pergularia'],['Pergularia tomentosa'],4,0,5.079356789588928 957,3809,244,Fatty acids,Steroids,Estrane steroids,0.40456343,ISDB,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.118253707885742 958,3807,-1,,,,0.0,MS1_match,IIYFAKIEWZDVMP-UHFFFAOYSA-N,"InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",CCCCCCCCCCCCC,C13H28,pos_1_minus1proton2sodium,184.219100896,IIYFAKIEWZDVMP,Fatty acids,Fatty acyls,Hydrocarbons,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 959,3805,443,Amino acids and Peptides,Small peptides,Dipeptides,0.61832076,ISDB,WTIWQHQPUWFUPX-NUUMQCRXSA-N,"InChI=1S/C17H21NO2/c1-18-14-8-9-15(18)12-16(11-14)20-17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/b10-7+/t14-,15+,16?",CN1[C@@H]2CC[C@H]1CC(OC(=O)/C=C/c1ccccc1)C2,C17H21NO2,,271.157228912,WTIWQHQPUWFUPX,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum coca,57960.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum coca'],4,0,6.473283052444458 960,3805,443,Amino acids and Peptides,Small peptides,Dipeptides,0.61832076,ISDB,WTIWQHQPUWFUPX-RPTBCSRESA-N,"InChI=1S/C17H21NO2/c1-18-14-8-9-15(18)12-16(11-14)20-17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/b10-7-/t14-,15+,16+",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)/C=C\c1ccccc1)C2,C17H21NO2,,271.157228912,WTIWQHQPUWFUPX,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum zeylanicum,6100416.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum zeylanicum'],4,0,6.473283052444458 961,3804,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1sodium,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 962,3802,-1,,,,0.0,MS1_match,JRLGPAXAGHMNOL-LURJTMIESA-N,"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",CC(=O)N[C@@H](CCCN)C(=O)O,C7H14N2O3,pos_2MCH3CNNa,174.100442308,JRLGPAXAGHMNOL,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 963,3802,-1,,,,0.0,MS1_match,IOUPEELXVYPCPG-LURJTMIESA-N,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",CC(C)[C@H](N)C(=O)NCC(=O)O,C7H14N2O3,pos_2MCH3CNNa,174.100442308,IOUPEELXVYPCPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 964,3801,-1,,,,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton1ethylamine,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 965,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-CNVLMCTBSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36+,37+,38-,39-,40+,42+/m0/s1",CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.575483108,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Psychotria correae,271481.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Psychotrieae'],['Psychotria'],['Psychotria correae'],4,0,4.912442624568939 966,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-RROCYFHJSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36?,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Arisaema amurense,727020.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Arisaemateae'],['Arisaema'],['Arisaema amurense'],4,0,4.912442624568939 967,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Pontederia africana,7586470.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Pontederia'],['Pontederia africana'],4,0,4.912442624568939 968,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Monochoria africana,3945887.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Monochoria'],['Monochoria africana'],4,0,4.912442624568939 969,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Monochoria vaginalis,775192.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Monochoria'],['Monochoria vaginalis'],4,0,4.912442624568939 970,3797,-1,,,,0.0,MS1_match,MSWZFWKMSRAUBD-UHFFFAOYSA-N,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2",NC1C(O)OC(CO)C(O)C1O,C6H13NO5,pos_1_minus1proton2sodium,179.079372516,MSWZFWKMSRAUBD,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 971,3795,-1,,,,0.42953473,ISDB,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.718138933181763 972,3794,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.25700507,ISDB,JMKFFJXCNXMDKI-SNVBAGLBSA-N,"InChI=1S/C24H20O9/c1-10(12-6-17(29)23(31)18(30)7-12)21-14(26)8-15(27)22-16(28)9-20(33-24(21)22)11-3-4-19(32-2)13(25)5-11/h3-10,25-27,29-31H,1-2H3/t10-/m1/s1",COc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@H](C)c4cc(O)c(O)c(O)c4)c3o2)cc1O,C24H20O9,,452.11073222,JMKFFJXCNXMDKI,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Sarcopyramis nepalensis,5747503.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Melastomataceae'],['Unknown'],['Sarcopyramis'],['Sarcopyramis nepalensis'],4,2,6.028020262718201 973,3793,-1,,,,0.6986729,ISDB,LFJSDOPRELEYLN-UHFFFAOYSA-N,"InChI=1S/C11H14O/c1-8(2)10-6-5-7-11(12-4)9(10)3/h5-7H,1H2,2-4H3",C=C(C)c1cccc(OC)c1C,C11H14O,,162.104465068,LFJSDOPRELEYLN,Terpenoids,,,Piqueria trinervia,1007567.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Piqueria'],['Piqueria trinervia'],4,0,6.794691562652588 974,3792,343,Shikimates and Phenylpropanoids,Coumarins,Monomeric stilbenes,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton1dmso,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 975,3790,-1,,,,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 976,3786,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.6748545,ISDB,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,3,10.199418067932129 977,3786,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.6748545,ISDB,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.199418067932129 978,3785,580,Polyketides,Steroids,Furans,0.0,MS1_match,YVBAUDVGOFCUSG-UHFFFAOYSA-N,"InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3",CCCCCc1ccco1,C9H14O,pos_2MH,138.104465068,YVBAUDVGOFCUSG,Polyketides,Cyclic polyketides,Furans,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 979,3784,-1,,,,0.0,MS1_match,NGVDGCNFYWLIFO-UHFFFAOYSA-N,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",Cc1ncc(COP(=O)(O)O)c(C=O)c1O,C8H10NO6P,pos_1_1proton,247.02457367,NGVDGCNFYWLIFO,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 980,3776,-1,,,,0.0,MS1_match,HASDUOHKNMHNJA-GDLVSTOPSA-N,"InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O,C12H17NO8,pos_1_1proton1isopropanol,303.095416504,HASDUOHKNMHNJA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 981,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 982,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 983,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 984,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 985,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 986,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 987,3775,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1potassium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 988,3775,-1,,,,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MK,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 989,3774,-1,,,,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_1_1proton1ethylamine,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 990,3774,-1,,,,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton1ammonium,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 991,3773,199,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5878749,ISDB,,,,,,,RVNBVQKDPQVSOY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.351499557495117 992,3771,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 993,3771,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 994,3771,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 995,3769,117,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,0.0,MS1_match,CDRPUGZCRXZLFL-OWOJBTEDSA-N,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,C14H12O4,pos_2_2proton,244.073558864,CDRPUGZCRXZLFL,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 996,3768,295,Alkaloids,Lysine alkaloids,Piperidine alkaloids,0.0,MS1_match,WNYADZVDBIBLJJ-UHFFFAOYSA-N,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,O=NN1CCCC1,C4H8N2O,pos_2MCH3CNNa,100.063662876,WNYADZVDBIBLJJ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 997,3766,-1,,,,0.0,MS1_match,QGXBDMJGAMFCBF-UHFFFAOYSA-N,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3",CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,C19H30O2,pos_1_minus1proton1iron,290.2245802,QGXBDMJGAMFCBF,Terpenoids,Steroids,Androstane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 998,3766,-1,,,,0.0,MS1_match,NVKAWKQGWWIWPM-UHFFFAOYSA-N,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3",CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,C19H30O2,pos_1_minus1proton1iron,290.2245802,NVKAWKQGWWIWPM,Terpenoids,Steroids,Androstane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 999,3766,-1,,,,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_1_1proton1dmso,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1000,3764,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1001,3764,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1002,3764,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1003,3763,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.20792937,ISDB,GBDITKZBAOCLPE-NGKWUEFESA-N,"InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,C40H56O5,,616.412774892,GBDITKZBAOCLPE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.3317174911499023 1004,3763,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.20792937,ISDB,GBDITKZBAOCLPE-NGKWUEFESA-N,"InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,C40H56O5,,616.412774892,GBDITKZBAOCLPE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.3317174911499023 1005,3758,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.44294205,ISDB,LNSIIDDYOVTXHK-KHHDSSOXSA-N,"InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m0/s1",CCC[C@@H](O)CCCC[C@H]1CCC[C@H]2N[C@@H](C)[C@H](O)C[C@@H]12,C18H35NO2,,297.26677936,LNSIIDDYOVTXHK,Fatty acids,Sphingolipids,Sphingoid bases,Didemnum,872818.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Didemnidae'],['Unknown'],['Didemnum'],['Unknown'],2,3,5.27176821231842 1006,3757,-1,,,,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1potassium,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1007,3756,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,WXIACXAKMZPXKX-AJZPPWIDSA-N,"InChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)/t11-,14-,15+,16-,18-/m1/s1",O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3[nH]cc(C(=O)O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,C18H19NO11,pos_1_1proton1methanol,425.095810428,WXIACXAKMZPXKX,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1008,3755,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,JLDIWYKSFMPIDW-UHFFFAOYSA-N,"InChI=1S/C20H40O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h21H,1-19H2,(H,22,23)",O=C(O)CCCCCCCCCCCCCCCCCCCO,C20H40O3,pos_1_1sodium1acetonitrile,328.29774514,JLDIWYKSFMPIDW,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1009,3753,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,IJOPWQAWCGNMBI-IJKURQBASA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-15-11-16(19-6-18-11)21-7-20-15)26-5-10-13(24)14(25)12(23)9(4-22)27-10/h6-10,12-14,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,10-,12-,13-,14-/m1/s1",C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H25N5O6,pos_1_1sodium,383.18048352,IJOPWQAWCGNMBI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1010,3753,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1011,3753,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_1_1sodium,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1012,3753,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1013,3752,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1014,3752,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,7.0 1015,3752,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,7.0 1016,3752,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0 1017,3752,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1018,3750,-1,,,,0.0,MS1_match,MEFKEPWMEQBLKI-AIRLBKTGSA-O,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1",C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,C15H23N6O5S+,pos_1_1proton1acetonitrile,399.14451525609,MEFKEPWMEQBLKI,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1019,3747,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,pos_1_minus1proton2potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1020,3747,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,pos_1_minus1proton2potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 1021,3747,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,pos_1_minus1proton2potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1022,3747,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,pos_1_minus1proton2potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1023,3747,-1,,,,0.0,MS1_match,UTXNRISXYKZJTH-MRVPVSSYSA-N,"InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3/t8-/m1/s1",COc1cc(C(=O)[C@H](O)CO)ccc1O,C10H12O5,pos_1_1potassium,212.068473484,UTXNRISXYKZJTH,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 1024,3746,-1,,,,0.6137837,ISDB,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.455134868621826 1025,3744,-1,,,,0.20673983,ISDB,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Scapholeberis mucronata,166925.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Branchiopoda'],['Diplostraca'],['Daphniidae'],['Unknown'],['Scapholeberis'],['Scapholeberis mucronata'],3,0,3.8269593119621277 1026,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura metel,689835.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura metel'],4,0,6.905987024307251 1027,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura ferox,449193.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura ferox'],4,0,6.905987024307251 1028,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Anisodus luridus,100843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Anisodus'],['Anisodus luridus'],4,0,6.905987024307251 1029,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus aureus,626050.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus aureus'],4,0,6.905987024307251 1030,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura discolor,644783.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura discolor'],4,0,6.905987024307251 1031,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus pusillus,434585.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus pusillus'],4,0,6.905987024307251 1032,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Brugmansia ceratocaula,644781.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura ceratocaula'],4,0,6.905987024307251 1033,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura alba,445271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura leichhardtii'],4,0,6.905987024307251 1034,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Solanaceae,473827.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Unknown'],['Unknown'],['Unknown'],4,0,6.905987024307251 1035,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-XUDOQVRBSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15-,16+/m0/s1",CN1C2CC(OC(=O)[C@@H](CO)c3ccccc3)CC1[C@@H]1O[C@H]21,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus,655479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Unknown'],4,0,6.905987024307251 1036,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Atropa belladonna,232448.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Atropa'],['Atropa belladonna'],4,0,6.905987024307251 1037,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia leichhardtii,810423.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia leichhardtii'],4,0,6.905987024307251 1038,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia arenitensis,3869504.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia arenitensis'],4,0,6.905987024307251 1039,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Cyphanthera tasmanica,5783971.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Cyphanthera'],['Cyphanthera tasmanica'],4,0,6.905987024307251 1040,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Anthocercis genistoides,6091602.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Anthocercis'],['Anthocercis genistoides'],4,0,6.905987024307251 1041,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Crenidium spinescens,286584.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Crenidium'],['Crenidium spinescens'],4,0,6.905987024307251 1042,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Cyphanthera odgersii,810419.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Cyphanthera'],['Cyphanthera odgersii'],4,0,6.905987024307251 1043,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Anthocercis ilicifolia,759262.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Anthocercis'],['Anthocercis ilicifolia'],4,0,6.905987024307251 1044,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-YOHVKPHQSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16+",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1[C@@H]1O[C@H]21,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Myoxanthus,556696.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Epidendreae'],['Myoxanthus'],['Unknown'],4,0,6.905987024307251 1045,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Cyphanthera myosotidea,994196.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Anthocercis'],['Anthocercis myosotidea'],4,0,6.905987024307251 1046,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Latua pubiflora,1011310.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Unknown'],['Latua'],['Latua pubiflora'],4,0,6.905987024307251 1047,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura kymatocarpa,3869520.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura kymatocarpa'],4,0,6.905987024307251 1048,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura pruinosa,445271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura leichhardtii'],4,0,6.905987024307251 1049,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura lanosa,4725112.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura lanosa'],4,0,6.905987024307251 1050,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura stramonium var. tatula,840205.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura stramonium'],4,0,6.905987024307251 1051,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura chlorantha,689835.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura metel'],4,0,6.905987024307251 1052,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Atropanthe sinensis,570499.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Atropanthe'],['Atropanthe sinensis'],4,0,6.905987024307251 1053,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus reticulatus,5921820.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus reticulatus'],4,0,6.905987024307251 1054,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura quercifolia,1055243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura quercifolia'],4,0,6.905987024307251 1055,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus turcomanicus,855653.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus turcomanicus'],4,0,6.905987024307251 1056,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus muticus,689845.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus muticus'],4,0,6.905987024307251 1057,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura candida,843304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia arborea'],4,0,6.905987024307251 1058,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Mandragora autumnalis,512971.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Mandragoreae'],['Mandragora'],['Mandragora autumnalis'],4,0,6.905987024307251 1059,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia hopwoodii,434595.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia hopwoodii'],4,0,6.905987024307251 1060,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura innoxia,473815.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura inoxia'],4,0,6.905987024307251 1061,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Scopolia japonica,435703.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Scopolia'],['Scopolia japonica'],4,0,6.905987024307251 1062,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura leichhardtii,445271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura leichhardtii'],4,0,6.905987024307251 1063,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Solandra grandiflora,704910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solandreae'],['Solandra'],['Solandra grandiflora'],4,0,6.905987024307251 1064,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Brugmansia arborea,843304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia arborea'],4,0,6.905987024307251 1065,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura ceratocaula,644781.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura ceratocaula'],4,0,6.905987024307251 1066,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus albus,648295.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus albus'],4,0,6.905987024307251 1067,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Brugmansia sanguinea,445285.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia sanguinea'],4,0,6.905987024307251 1068,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Physochlaina alaica,6091886.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Physochlaina'],['Physochlaina alaica'],4,0,6.905987024307251 1069,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Mandragora turcomanica,855651.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Mandragoreae'],['Mandragora'],['Mandragora turcomanica'],4,0,6.905987024307251 1070,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Physochlaina orientalis,514337.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Physochlaina'],['Physochlaina orientalis'],4,0,6.905987024307251 1071,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus desertorum,434587.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus desertorum'],4,0,6.905987024307251 1072,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Scopolia parviflora,100828.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Scopolia'],['Scopolia parviflora'],4,0,6.905987024307251 1073,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Scopolia carniolica,595763.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Scopolia'],['Scopolia carniolica'],4,0,6.905987024307251 1074,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Brugmansia suaveolens,1096458.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia suaveolens'],4,0,6.905987024307251 1075,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura arborea,843304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia arborea'],4,0,6.905987024307251 1076,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia myoporoides,810421.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia myoporoides'],4,0,6.905987024307251 1077,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Anisodus tanguticus,660902.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Anisodus'],['Anisodus tanguticus'],4,0,6.905987024307251 1078,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus niger,822716.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus niger'],4,0,6.905987024307251 1079,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura stramonium,822825.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura stramonium'],4,0,6.905987024307251 1080,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura wrightii,549356.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura wrightii'],4,0,6.905987024307251 1081,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura inoxia,473815.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura inoxia'],4,0,6.905987024307251 1082,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus tibesticus,6091885.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus tibesticus'],4,0,6.905987024307251 1083,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Mandragora officinarum,232461.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Mandragoreae'],['Mandragora'],['Mandragora officinarum'],4,0,6.905987024307251 1084,3738,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9600027,ISDB,OPZKBPQVWDSATI-ZHACJKMWSA-N,"InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10+",CCCCCCCC/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,C26H43NO3,,417.324294236,OPZKBPQVWDSATI,,,,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,7.84001088142395 1085,3738,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9600027,ISDB,OPZKBPQVWDSATI-ZHACJKMWSA-N,"InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10+",CCCCCCCC/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,C26H43NO3,,417.324294236,OPZKBPQVWDSATI,,,,Capsicum annuum var. annuum,433488.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,7.84001088142395 1086,3737,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,1,4.061518907546997 1087,3737,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,1,4.061518907546997 1088,3737,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.061518907546997 1089,3737,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,1,4.061518907546997 1090,3737,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.061518907546997 1091,3737,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,1,4.061518907546997 1092,3735,-1,,,,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_1_1proton1isopropanol,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1093,3734,18,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,LQJKLTWHJMDOQD-UHFFFAOYSA-N,"InChI=1S/C31H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(33)32-29-30-26-23-22-24-27-30/h9-10,22-24,26-27H,2-8,11-21,25,28-29H2,1H3,(H,32,33)",CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C31H53NO,pos_1_1proton1methanol,455.412715316,LQJKLTWHJMDOQD,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1094,3731,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.49296746,ISDB,HQPQTQQUHPFUOA-ZCPYHVQDSA-N,"InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)C[C@H](O)C1,C27H36O2,,392.271530392,HQPQTQQUHPFUOA,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,7.4718698263168335 1095,3728,187,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.23447719,ISDB,HOMYIYLRRDTKAA-HIMJKWBMSA-N,"InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCC,C40H75NO9,,713.54418298,HOMYIYLRRDTKAA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Euphoria longana,7768698.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Coleoptera'],['Scarabaeidae'],['Unknown'],['Euphoria'],['Euphoria longana'],4,3,6.43790876865387 1096,3727,-1,,,,0.0,MS1_match,AGVWUSXOLCAMND-FHCXDJKBSA-N,"InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,38,42,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@](O)(C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,C35H36N4O6,pos_1_1proton,608.263484872,AGVWUSXOLCAMND,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1097,3726,258,Shikimates and Phenylpropanoids,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_2_2sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 1098,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1099,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1100,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1101,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1102,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1103,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1104,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 1105,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1106,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 1107,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1108,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0 1109,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 1110,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1111,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0 1112,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 1113,3725,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1114,3724,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.55723125,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,4.728924989700317 1115,3723,-1,,,,0.0,MS1_match,ASPNXCICLVYQCJ-UVLCOCDESA-N,"InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)/t12-,14+,15+,16-,17-/m1/s1",COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C17H22N2O7,pos_1_1proton,366.142701044,ASPNXCICLVYQCJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1116,3719,372,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.431117,ISDB,FPWHKDBDECIWEO-UHFFFAOYSA-N,"InChI=1S/C16H28O3/c1-5-13(6-2)9-10-16(18)19-12-11-15(17)14(7-3)8-4/h9,14H,5-8,10-12H2,1-4H3",CCC(=CCC(=O)OCCC(=O)C(CC)CC)CC,C16H28O3,,268.203844756,FPWHKDBDECIWEO,Fatty acids,Fatty esters,Wax monoesters,Cassinia uncata,750186.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Cassinia'],['Cassinia uncata'],4,3,7.224467992782593 1117,3718,-1,,,,0.21974622,ISDB,JGSQZCHIKVHDQV-UHFFFAOYSA-N,"InChI=1S/C16H14N2O/c1-18-15(11-12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16(18)19/h2-10H,11H2,1H3",Cn1c(Cc2ccccc2)nc2ccccc2c1=O,C16H14N2O,,250.110613068,JGSQZCHIKVHDQV,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Centaurea iberica,726027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea iberica'],4,0,4.878984868526459 1118,3715,-1,,,,0.0,MS1_match,FDKRLXBXYZKWRZ-UHFFFAOYSA-N,"InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)C(C)C5CCC(=O)O)C4=N3)C(CC)=C1C,C33H34N4O3,pos_1_1proton,534.263090948,FDKRLXBXYZKWRZ,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1119,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1120,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 1121,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 1122,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 1123,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 1124,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 1125,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1126,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 1127,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 1128,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1129,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1130,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 1131,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 1132,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 1133,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 1134,3714,504,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 1135,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,3,4.822180271148682 1136,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Rhizoclonium hieroglyphicum,871596.0,['Eukaryota'],['Archaeplastida'],['Chlorophyta'],['Ulvophyceae'],['Cladophorales'],['Cladophoraceae'],['Unknown'],['Rhizoclonium'],['Rhizoclonium hieroglyphicum'],1,3,4.822180271148682 1137,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Beauveria bassiana,859705.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Cordycipitaceae'],['Unknown'],['Beauveria'],['Beauveria bassiana'],1,3,4.822180271148682 1138,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Equisetum telmateia,93158.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Polypodiopsida'],['Equisetales'],['Equisetaceae'],['Unknown'],['Equisetum'],['Equisetum telmateia'],1,3,4.822180271148682 1139,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Asparagus officinalis,748359.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Asparagus'],['Asparagus officinalis'],1,3,4.822180271148682 1140,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Annona glabra,209798.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona glabra'],1,3,4.822180271148682 1141,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Cannabis sativa,84004.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Cannabaceae'],['Unknown'],['Cannabis'],['Cannabis sativa'],1,3,4.822180271148682 1142,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],1,3,4.822180271148682 1143,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,4.822180271148682 1144,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,3,4.822180271148682 1145,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],1,3,4.822180271148682 1146,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],1,3,4.822180271148682 1147,3713,128,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Pseudo-nitzschia multistriata,252626.0,['Eukaryota'],['Unknown'],['Bacillariophyta'],['Bacillariophyceae'],['Unknown'],['Unknown'],['Unknown'],['Pseudo-nitzschia'],['Pseudo-nitzschia multistriata'],1,3,4.822180271148682 1148,3712,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.23239358,ISDB,ABTMNXMGKVGBEE-UHFFFAOYSA-N,"InChI=1S/C30H38O/c1-14-18(10-17-11-19(14)28(17,4)5)26-22-12-20(29(22,6)7)15(2)24(26)25-16(3)21-13-23(27(25)31)30(21,8)9/h10,17,22-23,31H,11-13H2,1-9H3",CC1=C2CC(C=C1C1=C(C3=C(O)C4CC(=C3C)C4(C)C)C(C)=C3CC1C3(C)C)C2(C)C,C30H38O,,414.292265836,ABTMNXMGKVGBEE,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Origanum cordifolium,5801117.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Origanum'],['Origanum cordifolium'],4,1,5.4295743107795715 1149,3711,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.27742082,ISDB,VXBGAIGCXTVEGW-VMPITWQZSA-N,"InChI=1S/C15H17NO/c1-3-4-5-8-12-11-15(17-2)13-9-6-7-10-14(13)16-12/h5-11H,3-4H2,1-2H3/b8-5+",CCC/C=C/c1cc(OC)c2ccccc2n1,C15H17NO,,227.131014164,VXBGAIGCXTVEGW,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Angostura longiflora,6125790.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Angostura'],['Angostura longiflora'],4,2,6.109683275222778 1150,3707,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2609814,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.543925642967224 1151,3705,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.80810857,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,3,8.732434272766113 1152,3704,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1153,3701,-1,,,,0.0,MS1_match,AHEVKYYGXVEWNO-UEPZRUIBSA-N,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1",CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C29H38N4O10,pos_1_minus1proton2sodium,602.258793416,AHEVKYYGXVEWNO,Polyketides,Polycyclic aromatic polyketides,Tetracyclines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1154,3700,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,HJCMDXDYPOUFDY-WHFBIAKZSA-N,"InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,C8H15N3O4,pos_1_1proton1ethylamine,217.10625596,HJCMDXDYPOUFDY,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1155,3699,-1,,,,0.0,MS1_match,JZKXXXDKRQWDET-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1cccc(O)c1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,JZKXXXDKRQWDET,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1156,3699,-1,,,,0.0,MS1_match,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1157,3699,-1,,,,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 1158,3699,-1,,,,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1159,3699,-1,,,,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1160,3699,-1,,,,0.0,MS1_match,JBCLFWXMTIKCCB-VIFPVBQESA-N,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,C11H14N2O3,pos_1_1proton,222.100442308,JBCLFWXMTIKCCB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1161,3699,-1,,,,0.0,MS1_match,JAAYVMHPQAMBJS-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3",COC(=O)c1cn(OC)c2ccccc12,C11H11NO3,pos_1_1proton1ammonium,205.073893212,JAAYVMHPQAMBJS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1162,3699,-1,,,,0.0,MS1_match,LZEDEUNADWSJKX-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)",[O-][N+](O)=CCc1c[nH]c2ccccc12,C10H10N2O2,pos_1_1proton1methanol,190.07422756,LZEDEUNADWSJKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1163,3699,-1,,,,0.0,MS1_match,YLXMGRTUPUJSOT-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14)",NC(=O)CC1C(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton1methanol,190.07422756,YLXMGRTUPUJSOT,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1164,3699,-1,,,,0.0,MS1_match,DLPOANDLVJHGGA-SSDOTTSWSA-N,"InChI=1S/C10H10N2O2/c11-10(14)7-5-9(13)12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H2,11,14)(H,12,13)/t7-/m1/s1",NC(=O)[C@@H]1CC(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton1methanol,190.07422756,DLPOANDLVJHGGA,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1165,3692,316,Carbohydrates,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_1_1proton1acetonitrile,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1166,3690,-1,,,,0.6379536,ISDB,,,,,,,STNMCYGVYVEEFU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.551814317703247 1167,3688,-1,,,,0.0,MS1_match,OOFWCWCUKUVTKD-UHFFFAOYSA-N,"InChI=1S/C12H14O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h4-7,14H,1-3H3",COc1cc(C=CC(C)=O)cc(OC)c1O,C12H14O4,pos_1_1proton2acetonitrile,222.089208928,OOFWCWCUKUVTKD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1168,3687,242,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,0.0,MS1_match,UBCUTNIGHUVICE-UHFFFAOYSA-N,"InChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3",COc1cc(C=C2CCn3c2nc2ccccc2c3=O)cc(OC)c1O,C20H18N2O4,pos_1_1proton1acetonitrile,350.126657056,UBCUTNIGHUVICE,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 1169,3686,-1,,,,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_1_1proton1ethylamine,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1170,3686,-1,,,,0.0,MS1_match,BKAJNAXTPSGJCU-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,BKAJNAXTPSGJCU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1171,3686,-1,,,,0.0,MS1_match,JVQYSWDUAOAHFM-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CCC(C)C(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,JVQYSWDUAOAHFM,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1172,3686,-1,,,,0.0,MS1_match,XNIHZNNZJHYHLC-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",CCCCC(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,XNIHZNNZJHYHLC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1173,3685,-1,,,,0.0,MS1_match,ZNXZGRMVNNHPCA-VIFPVBQESA-N,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,C11H22N2O4S,pos_2MFe,278.130028184,ZNXZGRMVNNHPCA,Fatty acids,Fatty amides,N-acyl amines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1174,3685,-1,,,,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1175,3685,-1,,,,0.0,MS1_match,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,"InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)",Cc1cc2nc3nc(O)nc(O)c3nc2cc1C,C12H10N4O2,pos_1_1sodium1acetonitrile,242.08037556,ZJTJUVIJVLLGSP,Alkaloids,Anthranilic acid alkaloids,Phenazine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1176,3685,-1,,,,0.0,MS1_match,SBHXYTNGIZCORC-ZDUSSCGKSA-N,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,C15H12O6,pos_1_1proton1ammonium,288.063388104,SBHXYTNGIZCORC,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 1177,3685,-1,,,,0.0,MS1_match,SBHXYTNGIZCORC-ZDUSSCGKSA-N,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,C15H12O6,pos_1_1proton1ammonium,288.063388104,SBHXYTNGIZCORC,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1178,3685,-1,,,,0.0,MS1_match,SBHXYTNGIZCORC-ZDUSSCGKSA-N,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,C15H12O6,pos_1_1proton1ammonium,288.063388104,SBHXYTNGIZCORC,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 1179,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-GJZGRUSLSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 1180,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-LSDHHAIUSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 1181,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-GJZGRUSLSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1182,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-GJZGRUSLSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1183,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-LSDHHAIUSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 1184,3685,-1,,,,0.0,MS1_match,IFZSQKSMKJRXKL-UHFFFAOYSA-N,"InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H",O=C(C=Cc1ccccc1)c1c(O)c(O)c(O)c(O)c1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,IFZSQKSMKJRXKL,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 1185,3685,-1,,,,0.0,MS1_match,IFZSQKSMKJRXKL-UHFFFAOYSA-N,"InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H",O=C(C=Cc1ccccc1)c1c(O)c(O)c(O)c(O)c1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,IFZSQKSMKJRXKL,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1186,3685,-1,,,,0.0,MS1_match,IFZSQKSMKJRXKL-UHFFFAOYSA-N,"InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H",O=C(C=Cc1ccccc1)c1c(O)c(O)c(O)c(O)c1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,IFZSQKSMKJRXKL,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 1187,3684,-1,,,,0.7419404,ISDB,,,,,,,CEZLGLLDSAKBNX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.967761516571045 1188,3679,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FDKWRPBBCBCIGA-REOHCLBHSA-N,"InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1",N[C@@H](C[Se])C(=O)O,C3H6NO2Se,pos_2MHNH3,167.956374732,FDKWRPBBCBCIGA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1189,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-LFHLZQBKSA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.1004445079999,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1190,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 1191,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 1192,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-LFHLZQBKSA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.1004445079999,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1193,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 1194,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 1195,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-WNZLTNKYSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21+/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056145999977,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1196,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5 1197,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,3,7.5 1198,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 1199,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 1200,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 1201,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 1202,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 1203,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,3,7.5 1204,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-DTGCRPNFSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.1005614599998,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5 1205,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5 1206,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5 1207,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1208,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 1209,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1210,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1211,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5 1212,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5 1213,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5 1214,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-NBLZTSJTSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599999,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1215,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1216,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5 1217,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5 1218,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-NBLZTSJTSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599999,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1219,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,3,7.5 1220,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1221,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5 1222,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-NBLZTSJTSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599999,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1223,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1224,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5 1225,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 1226,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 1227,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 1228,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 1229,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1230,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1231,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-LDWSSRBJSA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056146,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 1232,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599998,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1233,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599998,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1234,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-LDWSSRBJSA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056146,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 1235,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599998,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1236,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1237,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599998,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1238,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-HMGRVEAOSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1239,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-WNZLTNKYSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21+/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056145999977,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1240,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-HMGRVEAOSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1241,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-WNZLTNKYSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21+/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056145999977,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1242,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-HMGRVEAOSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1243,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5 1244,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-DTGCRPNFSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.1005614599998,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5 1245,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 1246,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 1247,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,3,7.5 1248,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-DTGCRPNFSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.1005614599998,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5 1249,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5 1250,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5 1251,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1252,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 1253,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5 1254,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 1255,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5 1256,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,3,7.5 1257,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 1258,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 1259,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 1260,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 1261,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 1262,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,3,7.5 1263,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1264,3676,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,HOUHSBKVSRPPGO-GNPVFZCLSA-N,"InChI=1S/C21H20O11/c22-7-12(26)19-16(28)17(29)21(31-19)32-20-15(27)14-11(25)5-10(24)6-13(14)30-18(20)8-1-3-9(23)4-2-8/h1-6,12,16-17,19,21-26,28-29H,7H2/t12-,16-,17-,19-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,HOUHSBKVSRPPGO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 1265,3675,-1,,,,0.4277869,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,0,2.7111475467681885 1266,3675,-1,,,,0.4277869,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,0,2.7111475467681885 1267,3675,-1,,,,0.4277869,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,0,2.7111475467681885 1268,3671,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-XVFCMESISA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,C9H13N3O5,pos_2MH,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1269,3671,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-PSQAKQOGSA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m0/s1",N=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1,C9H13N3O5,pos_2MH,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1270,3670,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZDXPYRJPNDTMRX-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",NC(=O)CC[C@H](N)C(=O)O,C5H10N2O3,pos_2MK,146.06914218,ZDXPYRJPNDTMRX,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1271,3670,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZDXPYRJPNDTMRX-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",NC(=O)CC[C@H](N)C(=O)O,C5H10N2O3,pos_2MK,146.06914218,ZDXPYRJPNDTMRX,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1272,3670,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,CXISPYVYMQWFLE-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",C[C@H](N)C(=O)NCC(=O)O,C5H10N2O3,pos_2MK,146.06914218,CXISPYVYMQWFLE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1273,3667,-1,,,,0.0,MS1_match,KRNYOVHEKOBTEF-YUMQZZPRSA-N,"InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C,C10H20N2O3,pos_1_1proton1dmso,216.1473925,KRNYOVHEKOBTEF,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1274,3667,-1,,,,0.0,MS1_match,OGGRSJFVXREKOR-CIUDSAMLSA-N,"InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,C11H22N2O3S,pos_1_1proton1methanol,262.135113564,OGGRSJFVXREKOR,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1275,3667,-1,,,,0.0,MS1_match,PBOUVYGPDSARIS-IUCAKERBSA-N,"InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O,C11H22N2O3S,pos_1_1proton1methanol,262.135113564,PBOUVYGPDSARIS,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1276,3666,-1,,,,0.0,MS1_match,DXNCZXXFRKPEPY-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCCCCC(=O)O,C13H24O4,pos_2MNa,244.167459248,DXNCZXXFRKPEPY,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1277,3666,-1,,,,0.0,MS1_match,RUWSLQOIGKYPEZ-YPXRAQKDSA-N,"InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10+/t16-,17+,19+,20+/m1/s1",CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(=O)O,C24H39N5O6,pos_1_1proton1ammonium,493.290033968,RUWSLQOIGKYPEZ,Amino acids and Peptides,Oligopeptides,Cyclic peptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1278,3663,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-PYTIZSGZSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,24?,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1279,3663,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-KMQBRCISSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 1280,3663,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 1281,3663,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 1282,3663,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 1283,3663,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1284,3663,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1285,3663,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1286,3663,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1287,3663,-1,,,,0.0,MS1_match,AQQFWSYLUDMDBP-ODEMIOGVSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,AQQFWSYLUDMDBP,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 1288,3663,-1,,,,0.0,MS1_match,HGWRKIOMUDWHHZ-WJRKJMBXSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,HGWRKIOMUDWHHZ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1289,3663,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 1290,3663,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 1291,3663,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 1292,3663,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 1293,3659,-1,,,,0.5350428,ISDB,YIKKMWSQVKJCOP-ABXCMAEBSA-N,"InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1",CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C27H44O2,,400.334130648,YIKKMWSQVKJCOP,Terpenoids,Steroids,Cholestane steroids,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,0,7.14017128944397 1294,3656,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1295,3656,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1296,3656,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1297,3656,-1,,,,0.0,MS1_match,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,pos_1_1proton2acetonitrile,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1298,3656,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_2MH,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1299,3656,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_2MH,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1300,3656,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_2MH,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1301,3656,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_2MH,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1302,3655,57,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,HZSAJDVWZRBGIF-UHFFFAOYSA-N,"InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)",Cc1ncc(C[n+]2csc(CCOP(=O)([O-])O)c2C)c(N)n1,C12H17N4O4PS,pos_1_1proton1isopropanol,344.07081265399995,HZSAJDVWZRBGIF,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1303,3654,196,,,,0.83225995,ISDB,,,,,,,CEMNHCRICAGQBY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.3290398120880127 1304,3652,-1,,,,0.57493275,ISDB,,,,,,,XCADPUVJDQXSTQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.2997310161590576 1305,3651,-1,,,,0.0,MS1_match,KZSJWQVXQDYKAN-GUVYXZIWSA-N,"InChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3/b13-5+/t14-/m0/s1",COc1cc(/C=C2\C[C@@H](c3cc(OC)c(O)c(OC)c3)OC2=O)cc(OC)c1O,C21H22O8,pos_1_1proton1ammonium,402.131467664,KZSJWQVXQDYKAN,Shikimates and Phenylpropanoids,Stilbenoids,Stilbenolignans,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 1306,3649,4,Amino acids and Peptides,Small peptides,Aminoacids,0.268643,ISDB,AOYJXBVIPWAMOG-PKNBQFBNSA-N,"InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3/b11-9+",CSCCCCCCCC/C=N/O,C10H21NOS,,203.134385292,AOYJXBVIPWAMOG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.074571967124939 1307,3647,256,Amino acids and Peptides,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,OONXYOAWMIVMCI-UHFFFAOYSA-N,"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)",CCCCCCC(O)CC=CCCCCCCCCCC(=O)O,C20H38O3,pos_2_2sodium,326.282095076,OONXYOAWMIVMCI,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Physaria fendleri,638924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Physaria'],['Physaria fendleri'],6,3,7.5 1308,3646,-1,,,,0.0,MS1_match,IJOPWQAWCGNMBI-IJKURQBASA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-15-11-16(19-6-18-11)21-7-20-15)26-5-10-13(24)14(25)12(23)9(4-22)27-10/h6-10,12-14,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,10-,12-,13-,14-/m1/s1",C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H25N5O6,pos_1_1proton1acetonitrile,383.18048352,IJOPWQAWCGNMBI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1309,3646,-1,,,,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1proton1acetonitrile,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1310,3646,-1,,,,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_1_1proton1acetonitrile,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1311,3646,-1,,,,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1proton1acetonitrile,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1312,3644,-1,,,,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1313,3644,-1,,,,0.0,MS1_match,GLDQAMYCGOIJDV-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cccc(O)c1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,GLDQAMYCGOIJDV,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1314,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1315,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1316,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 1317,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1318,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1319,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 1320,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1321,3644,-1,,,,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1322,3644,-1,,,,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 1323,3644,-1,,,,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1324,3644,-1,,,,0.0,MS1_match,BTJIUGUIPKRLHP-UHFFFAOYSA-N,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",O=[N+]([O-])c1ccc(O)cc1,C6H5NO3,pos_1_1proton1isopropanol,139.02694302,BTJIUGUIPKRLHP,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1325,3644,-1,,,,0.0,MS1_match,BLHCMGRVFXRYRN-UHFFFAOYSA-N,"InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",O=C(O)c1ccc(O)nc1,C6H5NO3,pos_1_1proton1isopropanol,139.02694302,BLHCMGRVFXRYRN,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1326,3644,-1,,,,0.0,MS1_match,NJMGRJLQRLFQQX-HYXAFXHYSA-N,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",CC(C)/C(=C/C(=O)O)C(=O)O,C7H10O4,pos_1_1proton1acetonitrile,158.0579088,NJMGRJLQRLFQQX,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1327,3644,-1,,,,0.0,MS1_match,QNMANLUEFQNQCX-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3",COc1cc(C(=O)CO)ccc1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,QNMANLUEFQNQCX,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 1328,3644,-1,,,,0.0,MS1_match,MSLZLPCCEAMFSH-DUXPYHPUSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,6,10-11H,5H2,(H,12,13)/b4-2+",O=C(O)/C=C/C1C=CC(O)=C(O)C1,C9H10O4,pos_1_1proton1ammonium,182.0579088,MSLZLPCCEAMFSH,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1329,3644,-1,,,,0.0,MS1_match,DZAUWHJDUNRCTF-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",O=C(O)CCc1ccc(O)c(O)c1,C9H10O4,pos_1_1proton1ammonium,182.0579088,DZAUWHJDUNRCTF,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1330,3644,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1331,3644,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1332,3644,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1333,3644,-1,,,,0.0,MS1_match,JVGVDSSUAVXRDY-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)",O=C(O)C(O)Cc1ccc(O)cc1,C9H10O4,pos_1_1proton1ammonium,182.0579088,JVGVDSSUAVXRDY,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1334,3644,-1,,,,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_1_1proton1methanol,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1335,3642,306,Alkaloids,Anthranilic acid alkaloids,Quinoline alkaloids,0.0,MS1_match,BURKMBCVRAOKIE-UHFFFAOYSA-N,"InChI=1S/C11H8N2O2S/c14-9-11(15,10-12-5-6-16-10)7-3-1-2-4-8(7)13-9/h1-6,15H,(H,13,14)",O=C1Nc2ccccc2C1(O)c1nccs1,C11H8N2O2S,pos_1_minus1proton1iron,232.030648496,BURKMBCVRAOKIE,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1336,3641,-1,,,,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_2MHNH3,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1337,3641,-1,,,,0.0,MS1_match,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,pos_2MHNH3,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1338,3641,-1,,,,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_2MHNH3,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1339,3641,-1,,,,0.0,MS1_match,JFCQEDHGNNZCLN-UHFFFAOYSA-N,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",O=C(O)CCCC(=O)O,C5H8O4,pos_2MHCH3CN,132.042258736,JFCQEDHGNNZCLN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1340,3641,-1,,,,0.0,MS1_match,UKFXDFUAPNAMPJ-UHFFFAOYSA-N,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",CCC(C(=O)O)C(=O)O,C5H8O4,pos_2MHCH3CN,132.042258736,UKFXDFUAPNAMPJ,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1341,3640,204,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1isopropanol,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1342,3639,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.80750555,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.730022192001343 1343,3638,-1,,,,0.6955512,ISDB,,,,,,,GLSCDHQUIDQFRP,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.7822048664093018 1344,3637,88,Polyketides,Phloroglucinols,Acyl phloroglucinols,0.25049067,ISDB,,,,,,,RDWLMZQSBCSMCW,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.001962661743164 1345,3636,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DPRQNIBQQBRACK-UHFFFAOYSA-N,"InChI=1S/C8H16N2O2S/c1-10-13(11,12)8-6-4-2-3-5-7-9/h10H,2-6,8H2,1H3",CNS(=O)(=O)CCCCCCC#N,C8H16N2O2S,pos_2MK,204.093248752,DPRQNIBQQBRACK,Amino acids and Peptides,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,6.5 1346,3634,598,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_2MMg,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1347,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1348,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 1349,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5 1350,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1351,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 1352,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5 1353,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1354,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 1355,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1356,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 1357,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1358,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1359,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1360,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1361,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1362,3631,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1363,3629,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,FKBRNPNAUOXZMQ-QLCVYAKKSA-N,"InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H13NO6,pos_1_1proton1methanol,279.074287136,FKBRNPNAUOXZMQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1364,3628,-1,,,,0.0,MS1_match,GZIFEOYASATJEH-VHFRWLAGSA-N,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C27H46O2,pos_1_minus1proton1iron,402.349780712,GZIFEOYASATJEH,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1365,3628,-1,,,,0.0,MS1_match,GZIFEOYASATJEH-VHFRWLAGSA-N,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C27H46O2,pos_1_minus1proton1iron,402.349780712,GZIFEOYASATJEH,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1366,3628,-1,,,,0.0,MS1_match,GTWCNYRFOZKWTL-UHFFFAOYSA-N,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3",CC(=CCc1cc(O)cc(C)c1O)CCCC(C)CCCC(C)CCCC(C)C,C27H46O2,pos_1_minus1proton1iron,402.349780712,GTWCNYRFOZKWTL,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1367,3623,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NMXWTQFCMCVSFH-HOQQJHGQSA-N,"InChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/t5-,7-,8+,9-,10+/m1/s1",C=CCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO6S,pos_1_1proton1isopropanol,279.077658264,NMXWTQFCMCVSFH,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 1368,3622,-1,,,,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1369,3622,-1,,,,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1370,3622,-1,,,,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1371,3622,-1,,,,0.0,MS1_match,OIRDTQYFTABQOQ-SXVXDFOESA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1372,3622,-1,,,,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1proton1acetonitrile,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1373,3621,704,Carbohydrates,Polyols,Amino cyclitols,0.0,MS1_match,NLVFBUXFDBBNBW-PBSUHMDJSA-N,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O,C18H37N5O9,pos_1_1potassium,467.259127764,NLVFBUXFDBBNBW,Carbohydrates,Polyols,Amino cyclitols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1374,3616,-1,,,,0.0,MS1_match,DCXYFEDJOCDNAF-REOHCLBHSA-N,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",NC(=O)C[C@H](N)C(=O)O,C4H8N2O3,pos_1_1proton,132.053492116,DCXYFEDJOCDNAF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 1375,3615,-1,,,,0.28324842,ISDB,AKVBCGQVQXPRLD-UHFFFAOYSA-N,"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)",CCCCCCC(N)C(=O)O,C8H17NO2,,159.125928784,AKVBCGQVQXPRLD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,0,5.132993698120117 1376,3611,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.80555946,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,3,8.722237825393677 1377,3609,-1,,,,0.0,MS1_match,JIMWXFWXOSWLSG-HSDFISHXSA-N,"InChI=1S/C10H18O7/c1-2-5(12)4-16-10-9(15)8(14)7(13)6(3-11)17-10/h2,5-15H,1,3-4H2/t5?,6-,7-,8+,9-,10-/m0/s1",C=CC(O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C10H18O7,pos_1_minus1proton2sodium,250.105252916,JIMWXFWXOSWLSG,,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 1378,3608,72,Amino acids and Peptides,Small peptides,Polyamines,0.0,MS1_match,DXNCZXXFRKPEPY-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCCCCC(=O)O,C13H24O4,pos_1_minus1proton1magnesium,244.167459248,DXNCZXXFRKPEPY,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1379,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0 1380,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1381,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 1382,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1383,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0 1384,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1385,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 1386,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1387,3606,-1,,,,0.0,MS1_match,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.1467238039999,SEEGHKWOBVVBTQ,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1388,3606,-1,,,,0.0,MS1_match,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.1467238039999,SEEGHKWOBVVBTQ,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1389,3606,-1,,,,0.0,MS1_match,UXLXLQYIDWLPKX-VCBPHAENSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,16+,17-,18+,19+/m1/s1",C=C1C[C@@]23C[C@@]1(O)CC[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,UXLXLQYIDWLPKX,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1390,3606,-1,,,,0.0,MS1_match,VLTQADXREMVNJX-YJZHVKNOSA-N,"InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21)/t10-,12-,13+,14-,17-,18+,19+/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,VLTQADXREMVNJX,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1391,3606,-1,,,,0.0,MS1_match,VLTQADXREMVNJX-YJZHVKNOSA-N,"InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21)/t10-,12-,13+,14-,17-,18+,19+/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,VLTQADXREMVNJX,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 1392,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 1393,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 1394,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1395,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1396,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1397,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1398,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 1399,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZWLPBLYKEWSWPD-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",Cc1ccccc1C(=O)O,C8H8O2,pos_1_1proton,136.052429496,ZWLPBLYKEWSWPD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1400,3604,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,IPBVNPXQWQGGJP-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",CC(=O)Oc1ccccc1,C8H8O2,pos_1_1proton,136.052429496,IPBVNPXQWQGGJP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1401,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1402,3602,-1,,,,0.0,MS1_match,GVJMTMMPLOGKCG-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)",COc1cccc(C(=O)O)c1CC#N,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,GVJMTMMPLOGKCG,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1403,3602,-1,,,,0.0,MS1_match,ILGMGHZPXRDCCS-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)",O=C(O)CC1C(=O)Nc2ccccc21,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,ILGMGHZPXRDCCS,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1404,3602,-1,,,,0.0,MS1_match,FSPZIMOQFCLSDP-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-12(14)7-9-8-13(16-2)11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3",COC(=O)Cc1cn(OC)c2ccccc12,C12H13NO3,pos_1_1proton1ammonium,219.089543276,FSPZIMOQFCLSDP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1405,3602,-1,,,,0.0,MS1_match,NWALYIKBPXGTJR-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-10-5-3-4-9-12(10)8(7-13-9)6-11(14)16-2/h3-5,7,13H,6H2,1-2H3",COC(=O)Cc1c[nH]c2cccc(OC)c12,C12H13NO3,pos_1_1proton1ammonium,219.089543276,NWALYIKBPXGTJR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1406,3602,-1,,,,0.0,MS1_match,UDUWINCMIJQMRI-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2/c1-15-13-7-9(6-12-8-14)10-4-2-3-5-11(10)13/h2-5,7-8H,6H2,1H3,(H,12,14)",COn1cc(CNC=O)c2ccccc21,C11H12N2O2,pos_1_1proton1methanol,204.089877624,UDUWINCMIJQMRI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1407,3602,-1,,,,0.0,MS1_match,JUUBCHWRXWPFFH-UHFFFAOYSA-N,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",OCCc1ccc(O)c(O)c1,C8H10O3,pos_1_1proton2acetonitrile,154.06299418,JUUBCHWRXWPFFH,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1408,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1409,3602,-1,,,,0.0,MS1_match,NYXZLEZAQMDQPX-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",COn1cc(C(=O)O)c2ccccc21,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,NYXZLEZAQMDQPX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1410,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1411,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1412,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 1413,3602,-1,,,,0.0,MS1_match,CWWWWJZMLMUDIM-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-8-4-2-3-7-9(8)6(5-11-7)10(12)13/h2-5,11H,1H3,(H,12,13)",COc1cccc2[nH]cc(C(=O)O)c12,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,CWWWWJZMLMUDIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1414,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1415,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1416,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 1417,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 1418,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1419,3602,-1,,,,0.0,MS1_match,NYXZLEZAQMDQPX-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",COn1cc(C(=O)O)c2ccccc21,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,NYXZLEZAQMDQPX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 1420,3601,166,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.55795723,ISDB,IKNLAIKCPOECJF-BCPYCVGSSA-N,"InChI=1S/C14H18O4/c1-7-5-10-8(11(15)12(16)17-10)6-14-9(7)3-4-13(14,2)18-14/h7,9-10,15H,3-6H2,1-2H3/t7-,9-,10-,13+,14-/m0/s1",C[C@H]1C[C@@H]2OC(=O)C(O)=C2C[C@@]23O[C@]2(C)CC[C@@H]13,C14H18O4,,250.120509056,IKNLAIKCPOECJF,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Pulicaria undulata,910057.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Inuleae'],['Francoeuria'],['Francoeuria undulata'],4,3,7.731828927993774 1421,3598,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.37211367,ISDB,LNSIIDDYOVTXHK-KHHDSSOXSA-N,"InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m0/s1",CCC[C@@H](O)CCCC[C@H]1CCC[C@H]2N[C@@H](C)[C@H](O)C[C@@H]12,C18H35NO2,,297.26677936,LNSIIDDYOVTXHK,Fatty acids,Sphingolipids,Sphingoid bases,Didemnum,872818.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Didemnidae'],['Unknown'],['Didemnum'],['Unknown'],2,3,4.988454699516296 1422,3596,-1,,,,0.0,MS1_match,VUMZOPMHFVDIMF-NLLHOBBWSA-N,"InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12,C29H28N4,pos_2MCa,432.231396896,VUMZOPMHFVDIMF,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1423,3595,436,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.0,MS1_match,GYOZYWVXFNDGLU-XLPZGREQSA-N,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,C10H15N2O8P,pos_2_1magnesium,322.05660207,GYOZYWVXFNDGLU,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1424,3594,-1,,,,0.22258285,ISDB,GJNDXQBALKCYSZ-RYUDHWBXSA-N,"InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1",CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,C14H20N2O3,,264.1473925,GJNDXQBALKCYSZ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.890331387519836 1425,3592,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NYHBQMYGNKIUIF-UUOKFMHZSA-N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,C10H13N5O5,pos_2MMg,283.091668516,NYHBQMYGNKIUIF,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1426,3591,52,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1427,3590,-1,,,,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1methanol,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1428,3588,-1,,,,0.0,MS1_match,DIOQZVSQGTUSAI-UHFFFAOYSA-N,"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",CCCCCCCCCC,C10H22,pos_2MHCH3CN,142.172150704,DIOQZVSQGTUSAI,Fatty acids,Fatty acyls,Hydrocarbons,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1429,3586,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1430,3584,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,WZNJWVWKTVETCG-YFKPBYRVSA-N,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,C8H10N2O4,pos_2MHNH3,198.0640568,WZNJWVWKTVETCG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1431,3582,119,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5612921,ISDB,,,,,,,CLUJFRCEPFNVHW,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.245168447494507 1432,3581,209,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NGFMICBWJRZIBI-UJPOAAIJSA-N,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O7,pos_2MFe,286.105252916,NGFMICBWJRZIBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1433,3578,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.358617067337036 1434,3578,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,9.358617067337036 1435,3578,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.358617067337036 1436,3578,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.358617067337036 1437,3578,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,9.358617067337036 1438,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1439,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 1440,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1441,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1442,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 1443,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1444,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 1445,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 1446,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 1447,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 1448,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 1449,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 1450,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 1451,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,3,7.5 1452,3576,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,AAKKARXDZDUXHU-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-9-6-7(3-4-10(13)16-2)5-8(12)11(9)14/h3-6,12,14H,1-2H3",COC(=O)C=Cc1cc(O)c(O)c(OC)c1,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,AAKKARXDZDUXHU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 1453,3567,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1454,3567,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1455,3567,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1456,3563,82,Amino acids and Peptides,Small peptides,Dipeptides,0.5084324,ISDB,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.533729553222656 1457,3562,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1proton1isopropanol,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1458,3561,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1sodium,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1459,3561,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1sodium,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 1460,3560,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 1461,3560,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1462,3560,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1463,3560,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1464,3560,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1465,3560,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 1466,3560,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1467,3560,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1468,3558,-1,,,,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_2_2sodium,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1469,3555,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_2MNa,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1470,3555,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_2MNa,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1471,3555,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_2MNa,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1472,3554,10,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.22463492,ISDB,YNSGIKJNTIEXJQ-PNANGNLXSA-N,"InChI=1S/C42H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-11-9-7-5-2/h26,28-29,34-40,42,44-49H,4-25,27,30-32H2,1-3H3,(H,43,50)/b29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCC,C42H79NO9,,741.575483108,YNSGIKJNTIEXJQ,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Tuber indicum,766380.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Unknown'],['Pezizales'],['Tuberaceae'],['Unknown'],['Tuber'],['Tuber indicum'],1,3,3.398539662361145 1473,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,WLJVXDMOQOGPHL-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",O=C(O)Cc1ccccc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,WLJVXDMOQOGPHL,Shikimates and Phenylpropanoids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 1474,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,1,6.5 1475,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 1476,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 1477,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 1478,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 1479,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1480,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 1481,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZWLPBLYKEWSWPD-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",Cc1ccccc1C(=O)O,C8H8O2,pos_1_1proton1ammonium,136.052429496,ZWLPBLYKEWSWPD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1482,3553,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IPBVNPXQWQGGJP-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",CC(=O)Oc1ccccc1,C8H8O2,pos_1_1proton1ammonium,136.052429496,IPBVNPXQWQGGJP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1483,3551,-1,,,,0.0,MS1_match,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,pos_1_1proton1isopropanol,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1484,3551,-1,,,,0.0,MS1_match,RZIUVAXYOUCFAV-UHFFFAOYSA-N,"InChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23(25)26/h2-21H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O,C23H44O3,pos_1_1proton,368.3290452679999,RZIUVAXYOUCFAV,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1485,3550,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.0,MS1_match,OONXYOAWMIVMCI-UHFFFAOYSA-N,"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)",CCCCCCC(O)CC=CCCCCCCCCCC(=O)O,C20H38O3,pos_1_1proton1ethylamine,326.282095076,OONXYOAWMIVMCI,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Physaria fendleri,638924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Physaria'],['Physaria fendleri'],6,2,7.0 1486,3546,-1,,,,0.0,MS1_match,GMSNIKWWOQHZGF-UHFFFAOYSA-N,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",Cn1c(=O)nc(O)c2nc[nH]c21,C6H6N4O2,pos_1_1proton2acetonitrile,166.049075432,GMSNIKWWOQHZGF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1487,3542,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1488,3542,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1489,3542,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1490,3539,131,Terpenoids,Steroids,Cardenolides,0.0,MS1_match,XPFIWTDYADXSKF-IDZWIBGJSA-N,"InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O16,pos_1_1sodium,728.325535584,XPFIWTDYADXSKF,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,3,7.5 1491,3538,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1492,3538,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1493,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 1494,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1495,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UHFFFAOYSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)",C=C1CC23CC1(O)CCC2C12CC(O)C(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.152203108,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1496,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1497,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 1498,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 1499,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1500,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UHFFFAOYSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)",C=C1CC23CC1(O)CCC2C12CC(O)C(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.152203108,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1501,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1502,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 1503,3532,-1,,,,0.0,MS1_match,SLQZHTBESWFEAE-BPDLVRBNSA-N,"InChI=1S/C19H24O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.152203108,SLQZHTBESWFEAE,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1504,3532,-1,,,,0.0,MS1_match,SLQZHTBESWFEAE-BPDLVRBNSA-N,"InChI=1S/C19H24O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.152203108,SLQZHTBESWFEAE,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1505,3531,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1506,3528,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1507,3528,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1508,3528,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MNa,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1509,3527,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7473443,ISDB,YLYWMNJAJOQSGH-GCSGCOTJSA-N,"InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-8,16H,2-4,9-15H2,1H3/b6-5?,8-7+",CCCCC=C/C=C/CCCCCCCC=O,C16H28O,,236.214015516,YLYWMNJAJOQSGH,Fatty acids,Fatty acyls,Fatty aldehydes,Diatraea saccharalis,910678.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Crambidae'],['Unknown'],['Diatraea'],['Diatraea saccharalis'],5,1,8.48937726020813 1510,3526,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,CBQJSKKFNMDLON-JTQLQIEISA-N,"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1",CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,C11H13NO3,pos_1_1proton,207.089543276,CBQJSKKFNMDLON,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 1511,3525,-1,,,,0.0,MS1_match,OCSIXVSXYFNTQS-UHFFFAOYSA-N,"InChI=1S/C15H23NO/c1-2-3-4-5-9-12-15(17)16-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3,(H,16,17)",CCCCCCCC(=O)NCc1ccccc1,C15H23NO,pos_1_minus1proton1iron,233.177964356,OCSIXVSXYFNTQS,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1512,3524,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47890145,ISDB,XZYIQKMSOAQJCG-UHFFFAOYSA-N,"InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)",C[S+]([O-])CCCCCCCCC(=O)O,C10H20O3S,,220.1133155,XZYIQKMSOAQJCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.915605783462524 1513,3523,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.96150595,ISDB,,,,,,,OAQVNHWNJRZYDE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.8460237979888916 1514,3522,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MH,161.033291352,IHQDGXUYTSZGOG,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1515,3522,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MH,161.033291352,IHQDGXUYTSZGOG,,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1516,3522,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MH,161.033291352,IHQDGXUYTSZGOG,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 1517,3522,-1,,,,0.0,MS1_match,FUCWJZPPDWREHP-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3",CSCCCCSC#N,C6H11NS2,pos_2MH,161.033291352,FUCWJZPPDWREHP,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 1518,3522,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1sodium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1519,3522,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1sodium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1520,3522,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1sodium,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 1521,3522,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1sodium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1522,3522,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1sodium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 1523,3518,-1,,,,0.23269896,ISDB,CLTCZDNSFUWVFV-UHFFFAOYSA-N,"InChI=1S/C24H40O2/c1-7-24(26)17-16-20(3)15-11-14-19(2)12-9-8-10-13-21(4)18-22(5)23(6)25/h10,12-13,15,21-22H,7-9,11,14,16-18H2,1-6H3",CCC(=O)CCC(C)=CCCC(C)=CCCC=CC(C)CC(C)C(C)=O,C24H40O2,,360.30283052,CLTCZDNSFUWVFV,Terpenoids,,,Streptomyces albidoflavus,772836.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces albidoflavus'],0,0,0.9307958483695984 1524,3518,-1,,,,0.23269896,ISDB,CLTCZDNSFUWVFV-WSJIJHNASA-N,"InChI=1S/C24H40O2/c1-7-24(26)17-16-20(3)15-11-14-19(2)12-9-8-10-13-21(4)18-22(5)23(6)25/h10,12-13,15,21-22H,7-9,11,14,16-18H2,1-6H3/b13-10+,19-12+,20-15+",CCC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C/C(C)CC(C)C(C)=O,C24H40O2,,360.30283052,CLTCZDNSFUWVFV,Terpenoids,,,Streptomyces,772892.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Unknown'],0,0,0.9307958483695984 1525,3514,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_3_3sodium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1526,3514,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_3_3sodium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1527,3514,-1,,,,0.0,MS1_match,VSZGPKBBMSAYNT-RRFJBIMHSA-N,"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1",CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,C16H28N2O4,pos_1_minus1proton1magnesium,312.204907376,VSZGPKBBMSAYNT,,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1528,3511,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],4,1,7.2523133754730225 1529,3511,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],4,1,7.2523133754730225 1530,3511,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],4,1,7.2523133754730225 1531,3511,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],4,1,7.2523133754730225 1532,3511,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],4,1,7.2523133754730225 1533,3511,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],4,1,7.2523133754730225 1534,3510,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1ethylamine,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1535,3509,-1,,,,0.0,MS1_match,QKMBYNRMPRKVTO-MNOVXSKESA-N,"InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1",O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,C12H16NO9P,pos_1_1proton1acetonitrile,349.056267722,QKMBYNRMPRKVTO,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1536,3509,-1,,,,0.0,MS1_match,QKMBYNRMPRKVTO-MNOVXSKESA-N,"InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1",O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,C12H16NO9P,pos_1_1proton1acetonitrile,349.056267722,QKMBYNRMPRKVTO,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1537,3509,-1,,,,0.0,MS1_match,PMFMJXPRNJUYMB-RCWTZXSCSA-N,"InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9+,10+,11+/m1/s1",O=C(O)c1ccccc1N[C@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,C12H16NO9P,pos_1_1proton1acetonitrile,349.056267722,PMFMJXPRNJUYMB,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1538,3509,-1,,,,0.0,MS1_match,RSQKQBWNKRMGCZ-UHFFFAOYSA-N,"InChI=1S/C17H13NO6/c1-24-15(21)8-11-10-4-2-3-5-12(10)18(17(11)23)13-6-9(19)7-14(20)16(13)22/h2-8,19-20,22H,1H3",COC(=O)C=C1C(=O)N(c2cc(O)cc(O)c2O)c2ccccc21,C17H13NO6,pos_1_1sodium1acetonitrile,327.074287136,RSQKQBWNKRMGCZ,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,0,6.0 1539,3507,51,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1ammonium,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1540,3507,51,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,pos_1_1proton1acetonitrile,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 1541,3506,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1542,3506,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0 1543,3506,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1544,3506,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1545,3506,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1546,3506,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1547,3500,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1548,3500,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1549,3498,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1550,3497,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,UFLHIIWVXFIJGU-ARJAWSKDSA-N,"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-",CC/C=C\CCO,C6H12O,pos_2MHNH3,100.088815004,UFLHIIWVXFIJGU,Fatty acids,Fatty acyls,Fatty alcohols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1551,3497,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,UFLHIIWVXFIJGU-ARJAWSKDSA-N,"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-",CC/C=C\CCO,C6H12O,pos_2MHNH3,100.088815004,UFLHIIWVXFIJGU,Fatty acids,Fatty acyls,Fatty alcohols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1552,3497,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,AMQJEAYHLZJPGS-UHFFFAOYSA-N,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",CCCCCO,C5H12O,pos_2MHCH3CN,88.088815004,AMQJEAYHLZJPGS,Fatty acids,Fatty acyls,Fatty alcohols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 1553,3497,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,AMQJEAYHLZJPGS-UHFFFAOYSA-N,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",CCCCCO,C5H12O,pos_2MHCH3CN,88.088815004,AMQJEAYHLZJPGS,Fatty acids,Fatty acyls,Fatty alcohols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1554,3496,114,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1ethylamine,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1555,3495,-1,,,,0.0,MS1_match,DBVVQDGIJAUEAZ-LIOLZPPRSA-N,"InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8-,9-,11-,12-,15+/m0/s1",C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C15H23N5O5,pos_2MMg,353.169918836,DBVVQDGIJAUEAZ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1556,3494,-1,,,,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_1_1proton1ammonium,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1557,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1558,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1559,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1560,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1561,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1562,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1563,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1564,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1565,3494,-1,,,,0.0,MS1_match,VZZSVZUINKFSIE-UHFFFAOYSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2",O=C(OC1OC(CO)C(O)C(O)C1O)c1c[nH]c2cc(O)ccc12,C15H17NO8,pos_1_1proton1methanol,339.095416504,VZZSVZUINKFSIE,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1566,3494,-1,,,,0.0,MS1_match,KVKJZZMEYYZNDI-ZHZXCYKASA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1",O=C(O)c1c[nH]c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton1methanol,339.095416504,KVKJZZMEYYZNDI,,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0 1567,3494,-1,,,,0.0,MS1_match,KVKJZZMEYYZNDI-CKMVWSRUSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15?/m1/s1",O=C(O)c1c[nH]c2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton1methanol,339.095416504,KVKJZZMEYYZNDI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1568,3494,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1569,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1acetonitrile,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1570,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1571,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1572,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 1573,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1acetonitrile,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 1574,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1575,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1576,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 1577,3494,-1,,,,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_1_1proton1ammonium,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1578,3494,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1579,3494,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1580,3492,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.26905167,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,1,5.576206684112549 1581,3489,-1,,,,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_2MMg,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1582,3489,-1,,,,0.0,MS1_match,JCBRWHGFOXGWGX-ULFQOSQLSA-N,"InChI=1S/C10H15NO6/c11-3-1-2-4-16-10-9(15)8(14)7(13)6(5-12)17-10/h1-2,6-10,12-15H,4-5H2/b2-1-/t6-,7-,8+,9-,10-/m1/s1",N#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H15NO6,pos_1_1proton1methanol,245.0899372,JCBRWHGFOXGWGX,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 1583,3488,227,Alkaloids,Ornithine alkaloids,Polyamines,0.77423906,ISDB,QYBCBMVQSCJMSA-UHFFFAOYSA-N,"InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)",O=C(C=Cc1ccc(O)cc1)NCCCCNCCCNC(=O)C=Cc1ccc(O)cc1,C25H31N3O4,,437.231456472,QYBCBMVQSCJMSA,Alkaloids,Ornithine alkaloids,Polyamines,Aphelandra tetragona,490871.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Acanthaceae'],['Unknown'],['Aphelandra'],['Aphelandra tetragona'],4,3,8.596956253051758 1584,3488,227,Alkaloids,Ornithine alkaloids,Polyamines,0.77423906,ISDB,QYBCBMVQSCJMSA-UHFFFAOYSA-N,"InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)",O=C(C=Cc1ccc(O)cc1)NCCCCNCCCNC(=O)C=Cc1ccc(O)cc1,C25H31N3O4,,437.231456472,QYBCBMVQSCJMSA,Alkaloids,Ornithine alkaloids,Polyamines,Aphelandra arborea,490871.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Acanthaceae'],['Unknown'],['Aphelandra'],['Aphelandra tetragona'],4,3,8.596956253051758 1585,3488,227,Alkaloids,Ornithine alkaloids,Polyamines,0.77423906,ISDB,QYBCBMVQSCJMSA-UHFFFAOYSA-N,"InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)",O=C(C=Cc1ccc(O)cc1)NCCCCNCCCNC(=O)C=Cc1ccc(O)cc1,C25H31N3O4,,437.231456472,QYBCBMVQSCJMSA,Alkaloids,Ornithine alkaloids,Polyamines,Aphelandra chamissoniana,5801368.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Acanthaceae'],['Unknown'],['Aphelandra'],['Aphelandra chamissoniana'],4,3,8.596956253051758 1586,3487,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1587,3487,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1588,3487,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1589,3487,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1590,3486,-1,,,,0.0,MS1_match,UFOFLILZAYNLQQ-NHPWUDTJSA-N,"InChI=1S/C26H33N3O4/c30-20-8-10-26-11-9-24(31)27-12-1-2-13-28-14-3-15-29(18-28)25(32)7-5-19-4-6-22(21(26)16-19)33-23(26)17-20/h4-7,9,11,16,20,23,30H,1-3,8,10,12-15,17-18H2,(H,27,31)/b7-5+,11-9+/t20-,23+,26-/m0/s1",O=C1/C=C/[C@]23CC[C@H](O)C[C@H]2Oc2ccc(cc23)/C=C/C(=O)N2CCCN(CCCCN1)C2,C26H33N3O4,pos_1_1proton1acetonitrile,451.247106536,UFOFLILZAYNLQQ,Alkaloids,Ornithine alkaloids,Polyamines,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 1591,3484,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.24423946,ISDB,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.476957857608795 1592,3482,-1,,,,0.36823052,ISDB,CQKNELOTFUSOTP-HMTIOLNVSA-N,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO,C18H37NO3,,315.277344044,CQKNELOTFUSOTP,Fatty acids,Sphingolipids,Sphingoid bases,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,0,2.4729220867156982 1593,3482,-1,,,,0.36823052,ISDB,CQKNELOTFUSOTP-HMTIOLNVSA-N,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO,C18H37NO3,,315.277344044,CQKNELOTFUSOTP,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],1,0,2.4729220867156982 1594,3480,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1ethylamine,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1595,3477,199,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.7048533,ISDB,CKPBBEOJHAPPBT-UHFFFAOYSA-N,"InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,C21H44NO7P,,453.2855393779999,CKPBBEOJHAPPBT,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Asparagus officinalis,748359.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Asparagus'],['Asparagus officinalis'],4,3,8.319413185119629 1596,3474,39,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,FDHFJXKRMIVNCQ-CQBRDPJOSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,FDHFJXKRMIVNCQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1597,3474,39,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,CQIKWXUXPNUNDV-BJLCJBBZSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33+,37-,41+,51+/m1/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,CQIKWXUXPNUNDV,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1598,3474,39,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 1599,3474,39,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1600,3473,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,pos_1_1proton1ethylamine,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 1601,3472,234,Amino acids and Peptides,Small peptides,Aminoacids,0.89843875,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.093755006790161 1602,3470,48,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton1ethylamine,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,1,6.5 1603,3468,103,Fatty acids,Fatty Acids and Conjugates,Cyclitols,0.0,MS1_match,CDAISMWEOUEBRE-GPIVLXJGSA-N,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1ammonium,180.063388104,CDAISMWEOUEBRE,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1604,3467,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.7414925,ISDB,SFLOGVVDXPCWGR-UHFFFAOYSA-N,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",N=c1nc(O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,C6H5N5O3,,195.03923902,SFLOGVVDXPCWGR,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Ardisia crenata,776705.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia crenata'],1,0,3.965970039367676 1605,3467,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.7414925,ISDB,SFLOGVVDXPCWGR-UHFFFAOYSA-N,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",N=c1nc(O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,C6H5N5O3,,195.03923902,SFLOGVVDXPCWGR,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Psychotria punctata,171145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Psychotrieae'],['Psychotria'],['Psychotria punctata'],1,0,3.965970039367676 1606,3466,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.21672149,ISDB,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.866885960102081 1607,3465,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ethylamine,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1608,3465,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton1methanol,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1609,3465,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1610,3465,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1611,3465,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1612,3465,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1613,3464,440,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_1_1sodium,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1614,3461,-1,,,,0.0,MS1_match,RCNSAJSGRJSBKK-UHFFFAOYSA-N,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)",C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,C33H34N4O6,pos_1_1proton1methanol,582.247834808,RCNSAJSGRJSBKK,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1615,3459,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXISHLWVCSLKOJ-UHFFFAOYSA-N,"InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2",ON=CCc1ccccc1,C8H9NO,pos_1_1proton,135.068413908,CXISHLWVCSLKOJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1616,3455,61,Fatty acids,Sphingolipids,Sphingoid bases,0.62829113,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.013164520263672 1617,3454,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.355201,ISDB,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,8.420804023742676 1618,3453,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1619,3453,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1620,3453,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1621,3453,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 1622,3453,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1623,3453,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1624,3452,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,QOIKVUAQMGLXCY-UHFFFAOYSA-N,"InChI=1S/C15H32N2O2S2/c1-20-13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-21(2)19/h3-14H2,1-2H3,(H2,16,17,18)",CSCCCCCCNC(=O)NCCCCCC[S+](C)[O-],C15H32N2O2S2,pos_1_1proton1dmso,336.190520264,QOIKVUAQMGLXCY,Alkaloids,Ornithine alkaloids,Polyamines,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,2,7.0 1625,3451,432,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,AYGOSKULTISFCW-UHFFFAOYSA-N,"InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)",CCCCCCCCCCCCCCC(O)C(O)C(N)COP(=O)(O)O,C18H40NO6P,pos_1_1potassium,397.2593246299999,AYGOSKULTISFCW,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1626,3447,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5460367,ISDB,AXDNONFPXLVMOY-UHFFFAOYSA-N,"InChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3",CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC,C19H30O3,,306.21949482,AXDNONFPXLVMOY,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.684146881103516 1627,3445,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 1628,3445,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1629,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1630,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1631,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 1632,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1633,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1634,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 1635,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1636,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1637,3444,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 1638,3443,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1639,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1640,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 1641,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1642,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 1643,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1644,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1645,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1646,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1647,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1648,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1649,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,0,6.0 1650,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1651,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0 1652,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1653,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1654,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1655,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1656,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,0,6.0 1657,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,0,6.0 1658,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1659,3443,-1,,,,0.0,MS1_match,JVXZRQGOGOXCEC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,C15H10O6,pos_1_1proton,286.04773804,JVXZRQGOGOXCEC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1660,3443,-1,,,,0.0,MS1_match,XHEFDIBZLJXQHF-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,C15H10O6,pos_1_1proton,286.04773804,XHEFDIBZLJXQHF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1661,3443,-1,,,,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1662,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1663,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 1664,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1665,3443,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1666,3443,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 1667,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 1668,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1669,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 1670,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1671,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1672,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1673,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1674,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1675,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1676,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1677,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1678,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1679,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1680,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1681,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1682,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1683,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1684,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0 1685,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 1686,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 1687,3443,-1,,,,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 1688,3443,-1,,,,0.0,MS1_match,CCCIGFPBADVTFE-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H",O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O6,pos_1_1proton,286.04773804,CCCIGFPBADVTFE,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1689,3443,-1,,,,0.0,MS1_match,DLMOVPAUHQQYHA-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-7,17-18,20H",O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1,C15H10O6,pos_1_1proton,286.04773804,DLMOVPAUHQQYHA,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1690,3441,-1,,,,0.0,MS1_match,JSSNFOHEHRIBDT-YVFVYJCDSA-N,"InChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+/t20-,22+,23+,26-/m0/s1",CCC[C@H](C)CCC[C@@H](C)C(=O)C[C@H](O)[C@H](C)C/C=C/C1=C(C)CCCC1(C)C,C27H48O2,pos_1_1proton,404.365430776,JSSNFOHEHRIBDT,Terpenoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1691,3440,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,GJXGLYODFWLYHO-PNNKGAHQSA-N,"InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t7?,9-,12-,13+,14-,16-/m1/s1",O=C(O)CC1C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21,C16H19NO9,pos_1_1proton1acetonitrile,369.105981188,GJXGLYODFWLYHO,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1692,3436,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1693,3434,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHCH3CN,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 1694,3434,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHCH3CN,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 1695,3433,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_1_1proton1isopropanol,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1696,3433,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_1_1proton1isopropanol,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1697,3433,32,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_1_1proton1isopropanol,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1698,3432,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1699,3432,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1700,3432,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 1701,3426,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.326027,ISDB,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.804108023643494 1702,3425,440,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_1_1sodium,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1703,3424,-1,,,,0.262782,ISDB,OSJWWBXGXPADIH-SGNDLWITSA-N,"InChI=1S/C25H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-9,12-21H2,1-2H3/t22-,23+,24+/m1/s1",CCCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O,C25H44O3,,392.329045268,OSJWWBXGXPADIH,Polyketides,Linear polyketides,Acetogenins,Porcelia macrocarpa,3867661.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Bocageeae'],['Porcelia'],['Porcelia macrocarpa'],4,0,5.051128029823303 1704,3423,252,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1705,3423,252,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 1706,3423,252,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1707,3423,252,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 1708,3421,-1,,,,0.2715801,ISDB,UTJGQZHPXQZMFT-IVAMEFHPSA-N,"InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1",CC(C)(O)[C@@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1,C30H52O4,,476.386560144,UTJGQZHPXQZMFT,Terpenoids,Triterpenoids,Dammarane and Protostane triterpenoids,Cleome amblyocarpa,517004.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome amblyocarpa'],5,0,6.086320400238037 1709,3421,-1,,,,0.2715801,ISDB,UTJGQZHPXQZMFT-IVAMEFHPSA-N,"InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1",CC(C)(O)[C@@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1,C30H52O4,,476.386560144,UTJGQZHPXQZMFT,Terpenoids,Triterpenoids,Dammarane and Protostane triterpenoids,Cleome africana,848416.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome africana'],5,0,6.086320400238037 1710,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1711,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 1712,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 1713,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1714,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 1715,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 1716,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1717,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 1718,3420,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 1719,3419,72,Amino acids and Peptides,Small peptides,Polyamines,0.0,MS1_match,CABXGBMKSVRWOG-LURJTMIESA-N,"InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",CC(C)NC(=O)CC[C@H](N)C(=O)O,C8H16N2O3,pos_1_1proton1ethylamine,188.116092372,CABXGBMKSVRWOG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,2,8.0 1720,3418,-1,,,,0.4668005,ISDB,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,7.867202043533325 1721,3417,-1,,,,0.0,MS1_match,HKNQDCBTAOHPIM-UHFFFAOYSA-N,"InChI=1S/C30H44O9/c1-17-26(34)24(32)12-20(15-37-17)39-19-3-8-28(16-31)22-4-7-27(2)21(18-11-25(33)38-14-18)6-10-30(27,36)23(22)5-9-29(28,35)13-19/h11,16-17,19-24,26,32,34-36H,3-10,12-15H2,1-2H3",CC1OCC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O,C30H44O9,pos_1_1sodium1acetonitrile,548.298532988,HKNQDCBTAOHPIM,Terpenoids,Steroids,Cardenolides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0 1722,3415,641,Terpenoids,Sesquiterpenoids,Acyclic monoterpenoids,0.7847285,ISDB,BXSYDOYJFXURHI-OADFYJJDSA-N,"InChI=1S/C15H20O3/c1-8-5-4-6-10-7-15-11(9(2)13(16)18-15)12(17-15)14(8,10)3/h8,10,12H,4-7H2,1-3H3/t8-,10+,12-,14+,15+/m0/s1",CC1=C2[C@@H]3O[C@]2(C[C@H]2CCC[C@H](C)[C@]23C)OC1=O,C15H20O3,,248.1412445,BXSYDOYJFXURHI,Terpenoids,Sesquiterpenoids,Eremophilane sesquiterpenoids,Ligularia fischeri,619951.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia fischeri'],4,2,8.138914108276367 1723,3414,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.62488943,ISDB,,,,,,,HDRFYISWHFCNJB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.4995577335357666 1724,3413,396,Fatty acids,Fatty Acids and Conjugates,Acyclic monoterpenoids,0.25284857,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.011394262313843 1725,3409,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1sodium,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1726,3409,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1sodium,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1727,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-PDBXOOCHSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.865586757659912 1728,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,1,9.865586757659912 1729,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,1,9.865586757659912 1730,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,9.865586757659912 1731,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.865586757659912 1732,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,9.865586757659912 1733,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,9.865586757659912 1734,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.865586757659912 1735,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,1,9.865586757659912 1736,3404,51,Fatty acids,Fatty amides,N-acyl amines,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,9.865586757659912 1737,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1ammonium,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 1738,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1739,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 1740,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SMQUZDBALVYZAC-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",O=Cc1ccccc1O,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,SMQUZDBALVYZAC,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1741,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,6.5 1742,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 1743,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5 1744,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1745,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IAVREABSGIHHMO-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",O=Cc1cccc(O)c1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,IAVREABSGIHHMO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1746,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CDRPUGZCRXZLFL-OWOJBTEDSA-N,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,C14H12O4,pos_2_2proton2acetonitrile,244.073558864,CDRPUGZCRXZLFL,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1747,3401,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1ammonium,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1748,3400,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1749,3400,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1750,3400,-1,,,,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1proton1ethylamine,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1751,3399,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1752,3399,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1753,3399,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1proton1ethylamine,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1754,3398,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.81071573,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.742862939834595 1755,3398,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.81071573,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.742862939834595 1756,3397,18,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1ammonium,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1757,3395,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1758,3395,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,3,7.5 1759,3395,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 1760,3394,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3",CON1C(=O)C(=CN=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 1761,3394,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1762,3394,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-NTMALXAHSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-",CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 1763,3394,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 1764,3394,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-NTMALXAHSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-",CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 1765,3394,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1766,3393,-1,,,,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1767,3391,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 1768,3391,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 1769,3391,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1770,3390,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 1771,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1772,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1773,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1774,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1775,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0 1776,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0 1777,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0 1778,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0 1779,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0 1780,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0 1781,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 1782,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1783,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0 1784,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 1785,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0 1786,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0 1787,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia macrocarpa,870381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia macrocarpa'],6,0,6.0 1788,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 1789,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1790,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0 1791,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1792,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1793,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 1794,3390,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1795,3390,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1796,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1797,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1798,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1799,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1800,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0 1801,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0 1802,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0 1803,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0 1804,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0 1805,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0 1806,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 1807,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1808,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0 1809,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 1810,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0 1811,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0 1812,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia macrocarpa,870381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia macrocarpa'],6,0,6.0 1813,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1814,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0 1815,3389,-1,,,,0.0,MS1_match,NKISQZKBGVJCKA-URWSZGRFSA-N,"InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC,C17H20O9,pos_1_1proton1ammonium,368.11073222,NKISQZKBGVJCKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1816,3389,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1817,3389,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1818,3389,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1819,3389,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1820,3389,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1821,3389,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1822,3389,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1823,3389,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1824,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1825,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1826,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1827,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 1828,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1829,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1830,3389,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1831,3387,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1832,3387,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1833,3386,-1,,,,0.0,MS1_match,QHZLMUACJMDIAE-GOSISDBHSA-N,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C19H38O4,pos_2_2sodium,330.27700969599994,QHZLMUACJMDIAE,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1834,3386,-1,,,,0.0,MS1_match,QHZLMUACJMDIAE-GOSISDBHSA-N,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C19H38O4,pos_2_2sodium,330.27700969599994,QHZLMUACJMDIAE,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1835,3386,-1,,,,0.0,MS1_match,MEGPURSNXMUDAE-RLMOJYMMSA-N,"InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1",CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3,C8H13NO2,pos_1_1proton1methanol,155.094628656,MEGPURSNXMUDAE,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1836,3383,-1,,,,0.0,MS1_match,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,pos_1_1sodium,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1837,3382,436,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.0,MS1_match,GYOZYWVXFNDGLU-XLPZGREQSA-N,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,C10H15N2O8P,pos_2_1magnesium,322.05660207,GYOZYWVXFNDGLU,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1838,3381,642,Amino acids and Peptides,Small peptides,Cardenolides,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,3,7.5 1839,3381,642,Amino acids and Peptides,Small peptides,Cardenolides,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,3,7.5 1840,3381,642,Amino acids and Peptides,Small peptides,Cardenolides,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,3,7.5 1841,3381,642,Amino acids and Peptides,Small peptides,Cardenolides,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,3,7.5 1842,3380,41,Amino acids and Peptides,Small peptides,Aminoacids,0.8213883,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.785553216934204 1843,3380,41,Amino acids and Peptides,Small peptides,Aminoacids,0.8213883,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.785553216934204 1844,3380,41,Amino acids and Peptides,Small peptides,Aminoacids,0.8213883,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,10.785553216934204 1845,3380,41,Amino acids and Peptides,Small peptides,Aminoacids,0.8213883,ISDB,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.785553216934204 1846,3378,395,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_2MCH3CNNa,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 1847,3378,395,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_2MCH3CNNa,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0 1848,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1849,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-UHFFFAOYSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1850,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-UHFFFAOYSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1851,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1852,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1853,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1854,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-UHFFFAOYSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1855,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-UHFFFAOYSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1856,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1857,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1858,3377,-1,,,,0.0,MS1_match,XNBWKKYPKJHUKD-UQJCXHNCSA-N,"InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@@H]4O[C@@H]4[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,XNBWKKYPKJHUKD,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1859,3376,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1860,3376,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1861,3376,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1862,3376,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 1863,3376,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1864,3376,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1865,3373,324,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,NHZMQXZHNVQTQA-UHFFFAOYSA-N,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",Cc1ncc(CO)c(CN)c1O,C8H12N2O2,pos_2MNa,168.089877624,NHZMQXZHNVQTQA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1866,3372,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.51145756,ISDB,BKSKLPMHTCDKMA-YYIAUSFCSA-N,"InChI=1S/C17H33NO/c1-3-5-6-8-16-14(4-2)13-15(10-12-19)17-9-7-11-18(16)17/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1",CCCCC[C@@H]1[C@H](CC)C[C@H](CCO)[C@H]2CCCN12,C17H33NO,,267.256214676,BKSKLPMHTCDKMA,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Oophaga pumilio,891119.0,['Eukaryota'],['Metazoa'],['Chordata'],['Amphibia'],['Anura'],['Dendrobatidae'],['Unknown'],['Oophaga'],['Oophaga pumilio'],2,0,4.045830249786377 1867,3371,-1,,,,0.2599404,ISDB,QZOMSTWCVSLZGH-UHFFFAOYSA-N,"InChI=1S/C22H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,18-19,23H,5-10,15-17,22H2",C#CC=CCCCCCCC#CC#CCCCC=CC#CCO,C22H26O,,306.198365452,QZOMSTWCVSLZGH,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],1,0,2.039761543273926 1868,3369,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1869,3369,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1870,3369,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1871,3369,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1872,3369,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1873,3369,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 1874,3369,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ethylamine,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 1875,3368,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1ethylamine,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1876,3367,443,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,JKHXYJKMNSSFFL-IUCAKERBSA-N,"InChI=1S/C11H23N3O3/c1-7(2)9(13)10(15)14-8(11(16)17)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1",CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,C11H23N3O3,pos_1_1proton1dmso,245.173941596,JKHXYJKMNSSFFL,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1877,3364,130,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,LTYOTHHOFKKKQH-UHFFFAOYSA-N,"InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2",C=CCCSC#N,C5H7NS,pos_2MK,113.029920224,LTYOTHHOFKKKQH,Fatty acids,Fatty acyls,Fatty alcohols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 1878,3359,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1sodium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1879,3359,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1880,3358,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8128982,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.7515928745269775 1881,3358,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8128982,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.7515928745269775 1882,3357,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.43561015,ISDB,LNSIIDDYOVTXHK-KHHDSSOXSA-N,"InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m0/s1",CCC[C@@H](O)CCCC[C@H]1CCC[C@H]2N[C@@H](C)[C@H](O)C[C@@H]12,C18H35NO2,,297.26677936,LNSIIDDYOVTXHK,Fatty acids,Sphingolipids,Sphingoid bases,Didemnum,872818.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Didemnidae'],['Unknown'],['Didemnum'],['Unknown'],2,3,5.242440581321716 1883,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1884,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1885,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1886,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1887,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-UHFFFAOYSA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)",CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.154268772,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1888,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1889,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1890,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1891,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1892,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-UHFFFAOYSA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)",CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.154268772,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 1893,3351,505,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1894,3351,505,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1895,3351,505,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 1896,3347,292,Alkaloids,Lysine alkaloids,Piperidine alkaloids,0.54748034,ISDB,BWYKUGCLFVUKMC-PFAWIIGSSA-N,"InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-10,12,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+,12-10+/t17-,18+,19-,20+/m0/s1",CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N21,C20H35NO,,305.27186474,BWYKUGCLFVUKMC,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Clavelina picta,372937.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina picta'],2,3,5.6899213790893555 1897,3345,-1,,,,0.5914304,ISDB,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.365721702575684 1898,3344,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7070834,ISDB,IHNKQIMGVNPMTC-RUZDIDTESA-N,"InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H54NO7P,,523.3637896979999,IHNKQIMGVNPMTC,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,8.328333616256714 1899,3344,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7070834,ISDB,IHNKQIMGVNPMTC-RUZDIDTESA-N,"InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H54NO7P,,523.3637896979999,IHNKQIMGVNPMTC,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,8.328333616256714 1900,3342,-1,,,,0.0,MS1_match,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,pos_1_1sodium,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1901,3342,-1,,,,0.0,MS1_match,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,pos_1_1sodium,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1902,3341,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,UHEPJGULSIKKTP-UHFFFAOYSA-N,"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",CC(=O)CCC=C(C)C,C8H14O,pos_1_1proton1dmso,126.104465068,UHEPJGULSIKKTP,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 1903,3340,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.46520334,ISDB,,,,,,,QONZHKTZKTUIMU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8608133792877197 1904,3337,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1905,3337,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1906,3337,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1907,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1908,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 1909,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1910,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1911,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 1912,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1913,3337,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1914,3337,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1915,3337,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 1916,3337,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1917,3337,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1918,3337,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1919,3337,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1920,3337,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1921,3337,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1922,3335,128,Fatty acids,Fatty amides,Primary amides,0.64965636,ISDB,LYRFLYHAGKPMFH-UHFFFAOYSA-N,"InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)",CCCCCCCCCCCCCCCCCC(N)=O,C18H37NO,,283.287514804,LYRFLYHAGKPMFH,Fatty acids,Fatty amides,Primary amides,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.098625421524048 1923,3334,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.38359442,ISDB,LWVOWKXWHFNTLO-UHFFFAOYSA-N,"InChI=1S/C12H21NO2/c1-10-13(14)8-4-7-12(9-13)6-3-2-5-11(12)15-10/h10-11H,2-9H2,1H3",CC1OC2CCCCC23CCC[N+]1([O-])C3,C12H21NO2,,211.157228912,LWVOWKXWHFNTLO,Alkaloids,,,Nitraria sibirica,84979.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Nitrariaceae'],['Unknown'],['Nitraria'],['Nitraria sibirica'],4,1,6.034377694129944 1924,3332,-1,,,,0.0,MS1_match,DAMHTSCQIZTQEP-MNYNHIKTSA-N,"InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40-,41+,42+,43+,45-,46+,47-,48+/m1/s1",C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C,C48H78O2,pos_1_minus1proton1calcium,686.6001817360001,DAMHTSCQIZTQEP,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1925,3331,-1,,,,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_2MHCH3CN,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1926,3329,-1,,,,0.0,MS1_match,IMOBSLOLPCWZKQ-ZETCQYMHSA-N,"InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1",CN(C)[C@@H](Cc1cnc[nH]1)C(=O)O,C8H13N3O2,pos_1_minus1proton1magnesium,183.100776656,IMOBSLOLPCWZKQ,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1927,3328,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,UTIRJVJBKWSIOX-ZTPIPZIISA-N,"InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12-,13-,14+,15+,17+,18+/m0/s1",NCC(CC[C@H](N)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C18H34N2O13,pos_2MCa,486.206089148,UTIRJVJBKWSIOX,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1928,3327,-1,,,,0.30187032,ISDB,FYVQCLGZFXHEGL-UHFFFAOYSA-N,"InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCC(O)CC(=O)O,C12H22O5,,246.146723804,FYVQCLGZFXHEGL,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,0,5.207481265068054 1929,3326,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1proton1ammonium,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1930,3325,-1,,,,0.35803413,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,0,2.4321365356445312 1931,3325,-1,,,,0.35803413,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,0,2.4321365356445312 1932,3324,95,Amino acids and Peptides,Small peptides,Aminoacids,0.5602113,ISDB,SXGAGTVDWKQYCX-BQBZGAKWSA-N,"InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-9(15)6(11)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5S,,278.093642676,SXGAGTVDWKQYCX,Amino acids and Peptides,Small peptides,Dipeptides,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,2,4.240845203399658 1933,3323,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 1934,3323,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 1935,3323,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1936,3323,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1937,3323,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 1938,3323,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 1939,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1940,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1941,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 1942,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1943,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 1944,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 1945,3322,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5327436,ISDB,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.130974292755127 1946,3322,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5327436,ISDB,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,8.130974292755127 1947,3321,612,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton1methanol,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 1948,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,3,4.130498647689819 1949,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,3,4.130498647689819 1950,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,4.130498647689819 1951,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,3,4.130498647689819 1952,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,3,4.130498647689819 1953,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,4.130498647689819 1954,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,3,4.130498647689819 1955,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,3,4.130498647689819 1956,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,3,4.130498647689819 1957,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,3,4.130498647689819 1958,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,4.130498647689819 1959,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,3,4.130498647689819 1960,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,3,4.130498647689819 1961,3318,462,Fatty acids,Fatty amides,N-acyl amines,0.40762466,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,3,4.130498647689819 1962,3317,31,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,RBKMRGOHCLRTLZ-KHPPLWFESA-N,"InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCCCC(=O)OC,C21H40O2,pos_1_1proton1ethylamine,324.30283052,RBKMRGOHCLRTLZ,Fatty acids,Fatty esters,Wax monoesters,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,3,7.5 1963,3316,-1,,,,0.0,MS1_match,CRDNMYFJWFXOCH-BUHFOSPRSA-N,"InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+",O=C1Nc2ccccc2/C1=C1\Nc2ccccc2C1=O,C16H10N2O2,pos_2MH,262.07422756,CRDNMYFJWFXOCH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1964,3316,-1,,,,0.0,MS1_match,JNLNPCNGMHKCKO-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H",O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21,C16H10N2O2,pos_2MH,262.07422756,JNLNPCNGMHKCKO,Alkaloids,Tryptophan alkaloids,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1965,3316,-1,,,,0.0,MS1_match,COHYTHOBJLSHDF-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H",O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21,C16H10N2O2,pos_2MH,262.07422756,COHYTHOBJLSHDF,Alkaloids,Anthranilic acid alkaloids,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1966,3316,-1,,,,0.0,MS1_match,VBMISAYWIMDRCV-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8,17,19H",O=C1N=c2ccccc2=C1c1c(O)[nH]c2ccccc12,C16H10N2O2,pos_2MH,262.07422756,VBMISAYWIMDRCV,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1967,3316,-1,,,,0.0,MS1_match,MLCPSWPIYHDOKG-BUHFOSPRSA-N,"InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8H,(H,17,19)(H,18,20)/b14-13+",O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccccc21,C16H10N2O2,pos_2MH,262.07422756,MLCPSWPIYHDOKG,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1968,3316,-1,,,,0.0,MS1_match,QQILFGKZUJYXGS-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H",O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21,C16H10N2O2,pos_2MH,262.07422756,QQILFGKZUJYXGS,Alkaloids,Anthranilic acid alkaloids,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 1969,3315,-1,,,,0.0,MS1_match,AIVDIFJVLZSYIK-CWKFCGSDSA-N,"InChI=1S/C8H16O5/c1-10-5-4-13-8(9)7(12-3)6(5)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1",CO[C@@H]1[C@@H](OC)[C@H](OC)CO[C@@H]1O,C8H16O5,pos_2MHCH3CN,192.099773612,AIVDIFJVLZSYIK,Carbohydrates,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1970,3314,61,Fatty acids,Sphingolipids,Sphingoid bases,0.65488696,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.1195478439331055 1971,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1972,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0 1973,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0 1974,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,0,6.0 1975,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0 1976,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,0,6.0 1977,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 1978,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 1979,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1980,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 1981,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 1982,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 1983,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 1984,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 1985,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1986,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 1987,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0 1988,3313,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0 1989,3312,-1,,,,0.33665362,ISDB,UNJGJWVJJMZDOT-VHSXEESVSA-N,"InChI=1S/C10H21NO/c1-2-5-10(12)8-9-6-3-4-7-11-9/h9-12H,2-8H2,1H3/t9-,10+/m0/s1",CCC[C@@H](O)C[C@@H]1CCCCN1,C10H21NO,,171.162314292,UNJGJWVJJMZDOT,Alkaloids,Pseudoalkaloids,Acetate-derived alkaloids,Andrachne aspera,448407.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Phyllanthaceae'],['Poranthereae'],['Andrachne'],['Andrachne aspera'],1,0,2.3466144800186157 1990,3311,147,Amino acids and Peptides,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,DZTHIGRZJZPRDV-UHFFFAOYSA-N,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)",CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,C13H14N2O3,pos_2MHNH3,246.100442308,DZTHIGRZJZPRDV,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 1991,3309,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1992,3309,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ammonium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 1993,3309,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 1994,3309,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 1995,3309,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 1996,3309,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 1997,3307,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,ZQOOYCZQENFIMC-STQMWFEESA-N,"InChI=1S/C15H18N4O4/c16-12(5-9-1-3-11(20)4-2-9)14(21)19-13(15(22)23)6-10-7-17-8-18-10/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C15H18N4O4,pos_2MCH3CNNa,318.132805056,ZQOOYCZQENFIMC,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 1998,3305,-1,,,,0.0,MS1_match,ASPNXCICLVYQCJ-UVLCOCDESA-N,"InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)/t12-,14+,15+,16-,17-/m1/s1",COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C17H22N2O7,pos_2_1calcium,366.142701044,ASPNXCICLVYQCJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 1999,3304,11,Alkaloids,Fatty acyls,Hydrocarbons,0.48384804,ISDB,JILCEWWZTBBOFS-UHFFFAOYSA-N,"InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3",CNc1c(C)n(C)n(-c2ccccc2)c1=O,C12H15N3O,,217.1215121,JILCEWWZTBBOFS,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,3.435392141342163 2000,3300,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,FKBRNPNAUOXZMQ-QLCVYAKKSA-N,"InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H13NO6,pos_1_1proton1ethylamine,279.074287136,FKBRNPNAUOXZMQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2001,3299,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1sodium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2002,3298,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2003,3298,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2004,3298,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 2005,3298,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 2006,3298,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 2007,3297,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.6955632,ISDB,UTUVIKZNQWNGIM-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",CCOC(=O)C(C)c1ccccc1,C11H14O2,,178.099379688,UTUVIKZNQWNGIM,Fatty acids,Fatty esters,Wax monoesters,Artemisia ammaniana,115029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia dracunculus'],4,0,6.782252788543701 2008,3297,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.6955632,ISDB,UTUVIKZNQWNGIM-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",CCOC(=O)C(C)c1ccccc1,C11H14O2,,178.099379688,UTUVIKZNQWNGIM,Fatty acids,Fatty esters,Wax monoesters,Artemisia sericea,297229.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia sericea'],4,0,6.782252788543701 2009,3295,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2010,3295,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2011,3295,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2012,3295,-1,,,,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2013,3295,-1,,,,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2014,3295,-1,,,,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2015,3293,-1,,,,0.47027758,ISDB,LZBXPXAOYQVZEC-UHFFFAOYSA-N,"InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3",CC(C)=CCCC(C)=CCCc1ccoc1,C15H22O,,218.167065324,LZBXPXAOYQVZEC,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Lasius fuliginosus,884932.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Formicidae'],['Lasiini'],['Lasius'],['Lasius fuliginosus'],4,0,5.881110310554504 2016,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2017,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,2,7.0 2018,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,2,7.0 2019,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,2,7.0 2020,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,2,7.0 2021,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,2,7.0 2022,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0 2023,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0 2024,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,2,7.0 2025,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,2,7.0 2026,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,7.0 2027,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,2,7.0 2028,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2029,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,2,7.0 2030,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0 2031,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0 2032,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,2,7.0 2033,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,2,7.0 2034,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,7.0 2035,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,2,7.0 2036,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,XOXJWVANDYFNOK-QPZJUDHFSA-O,"InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)69-21-36-41(61)44(64)47(67)51(75-36)77-49-45(65)42(62)37(22-70-38(58)14-5-23-2-9-26(54)10-3-23)76-52(49)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46+,47-,49+,50-,51+,52-/m1/s1",COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)OC4=C4C=CC(=O)C=C4)O[C@H](C[O+]=C(O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,C52H55O25+,pos_2_2proton1acetonitrile,1079.3026936800902,XOXJWVANDYFNOK,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 2037,3292,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,ZKQFCYOZUXCXSM-UHFFFAOYSA-O,"InChI=1S/C52H54O25/c1-67-33-15-24(16-34(68-2)41(33)61)6-14-39(59)76-48-40(60)30(57)21-70-51(48)77-49-45(65)43(63)37(22-69-38(58)13-5-23-3-9-26(54)10-4-23)75-52(49)73-35-19-29-31(71-47(35)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)44(64)42(62)36(20-53)74-50/h3-19,30,36-37,40,42-46,48-53,57,60,62-66H,20-22H2,1-2H3,(H3-,54,55,56,58,59,61)/p+1",COc1cc(C=CC(=O)OC2C(OC3C(OC4=Cc5c(cc(O)cc5OC5OC(CO)C(O)C(O)C5O)OC4=C4C=CC(=O)C=C4)OC(C[O+]=C(O)C=Cc4ccc(O)cc4)C(O)C3O)OCC(O)C2O)cc(OC)c1O,C52H55O25+,pos_2_2proton1acetonitrile,1079.30269368009,ZKQFCYOZUXCXSM,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,2,7.0 2038,3291,-1,,,,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1ethylamine,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2039,3291,-1,,,,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1ethylamine,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2040,3291,-1,,,,0.0,MS1_match,FELJDCNGZFDUNR-WDSKDSINSA-N,"InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1",C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C8H14N2O3,pos_2MCH3CNNa,186.100442308,FELJDCNGZFDUNR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2041,3289,199,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.6043469,ISDB,PYVRVRFVLRNJLY-MZMPXXGTSA-N,"InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1",CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C23H46NO7P,,479.301189442,PYVRVRFVLRNJLY,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,7.91738748550415 2042,3289,199,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.6043469,ISDB,PYVRVRFVLRNJLY-MZMPXXGTSA-N,"InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1",CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C23H46NO7P,,479.301189442,PYVRVRFVLRNJLY,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,7.91738748550415 2043,3288,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.20485659,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.319426357746124 2044,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 2045,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 2046,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2047,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2048,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2049,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2050,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2051,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 2052,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 2053,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2054,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2055,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2056,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2057,3286,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2058,3284,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2059,3284,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2060,3284,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2061,3284,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 2062,3284,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 2063,3284,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2064,3282,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2065,3282,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 2066,3282,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2067,3282,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2068,3282,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2069,3282,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 2070,3282,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2071,3282,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 2072,3281,-1,,,,0.0,MS1_match,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,pos_1_1proton1methanol,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2073,3281,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1proton,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2074,3281,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1proton,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 2075,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2076,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2077,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 2078,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2079,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2080,3279,324,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,NHZMQXZHNVQTQA-UHFFFAOYSA-N,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",Cc1ncc(CO)c(CN)c1O,C8H12N2O2,pos_2MNa,168.089877624,NHZMQXZHNVQTQA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2081,3278,-1,,,,0.6047724,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.419089555740356 2082,3275,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,RGHNJXZEOKUKBD-MGCNEYSASA-N,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1",O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,RGHNJXZEOKUKBD,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2083,3275,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,XONDRGRALZTVKD-ZMIZWQJLSA-N,"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",O=C(O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,XONDRGRALZTVKD,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2084,3275,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,XONDRGRALZTVKD-ZMIZWQJLSA-N,"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",O=C(O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,XONDRGRALZTVKD,Carbohydrates,Saccharides,Monosaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2085,3274,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 2086,3274,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2087,3267,-1,,,,0.27768138,ISDB,,,,,,,NWQKPXLMJDEMPK,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.1107255220413208 2088,3261,-1,,,,0.0,MS1_match,NHZMQXZHNVQTQA-UHFFFAOYSA-N,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",Cc1ncc(CO)c(CN)c1O,C8H12N2O2,pos_2MCH3CNNa,168.089877624,NHZMQXZHNVQTQA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2089,3259,36,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Aminoacids,0.0,MS1_match,SMUYXUGQUUKRGB-FGPATKDCSA-N,"InChI=1S/C14H22N5O8P/c1-7(4-20)2-3-15-11-8-12(17-5-16-11)19(6-18-8)13-9(21)10(22)14(26-13)27-28(23,24)25/h2,5-6,8-10,12-14,20-22H,3-4H2,1H3,(H,15,16,17)(H2,23,24,25)/b7-2-/t8-,9-,10+,12-,13-,14+/m0/s1",C/C(=C/CN=C1N=CN[C@@H]2[C@H]1N=CN2[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O)CO,C14H22N5O8P,pos_1_1proton1ethylamine,419.120599294,SMUYXUGQUUKRGB,Alkaloids,Pseudoalkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2090,3258,515,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,UYUXSRADSPPKRZ-SKNVOMKLSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,C6H8O6,pos_1_1proton,176.032087976,UYUXSRADSPPKRZ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2091,3256,-1,,,,0.29007593,ISDB,GDIJBMMTVNJSNS-UHFFFAOYSA-N,"InChI=1S/C9H19NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h8,10H,2-7,9H2,1H3",C[S+]([O-])CCCCCCCC=N,C9H19NOS,,189.118735228,GDIJBMMTVNJSNS,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,7.160303711891174 2092,3252,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.45958662,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.338346481323242 2093,3252,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.45958662,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.338346481323242 2094,3251,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2095,3251,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 2096,3251,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2097,3251,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2098,3251,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2099,3251,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 2100,3251,-1,,,,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2101,3251,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2102,3251,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 2103,3247,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.48202696,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,4.428107857704163 2104,3244,76,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.4353966,ISDB,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.741586446762085 2105,3242,-1,,,,0.0,MS1_match,RSQSQJNRHICNNH-NFMPGMCNSA-N,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,RSQSQJNRHICNNH,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2106,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-MTVNJVDJSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2107,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)",C=C1CC23CC1CCC2C12CC(O)CC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0 2108,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-MHKXYFPYSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2109,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 2110,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2111,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2112,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2113,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2114,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 2115,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-MHKXYFPYSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2116,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2117,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2118,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2119,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2120,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2121,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 2122,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2123,3242,-1,,,,0.0,MS1_match,RSQSQJNRHICNNH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)",C=C1CC23CC1CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,RSQSQJNRHICNNH,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2124,3242,-1,,,,0.0,MS1_match,RSQSQJNRHICNNH-NFMPGMCNSA-N,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,RSQSQJNRHICNNH,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2125,3242,-1,,,,0.0,MS1_match,RSQSQJNRHICNNH-NFMPGMCNSA-N,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,RSQSQJNRHICNNH,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 2126,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 2127,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-MHKXYFPYSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 2128,3241,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.22507797,ISDB,UKPKZMMTLNIPKR-UHFFFAOYSA-N,"InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3",CCCCCCCC(=O)SC,C9H18OS,,174.107836196,UKPKZMMTLNIPKR,Fatty acids,Fatty acyls,Fatty alcohols,Durio zibethinus,236622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Unknown'],['Durio'],['Durio zibethinus'],4,0,4.900311887264252 2129,3240,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MH,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2130,3240,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2131,3240,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2132,3239,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton1ethylamine,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2133,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2134,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2135,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 2136,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2137,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 2138,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 2139,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 2140,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2141,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 2142,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 2143,3237,-1,,,,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1sodium,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2144,3236,-1,,,,0.21016555,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,4.840662181377411 2145,3234,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1sodium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2146,3234,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1sodium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2147,3232,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.21979354,ISDB,YFMFSKHARZNAFM-BSPAPZMXSA-N,"InChI=1S/C15H14O6/c1-8(16)14-11-7-9(3-6-13(17)18)21-15(19)10(11)4-5-12(14)20-2/h3-6,9H,7H2,1-2H3,(H,17,18)/b6-3+/t9-/m1/s1",COc1ccc2c(c1C(C)=O)C[C@@H](/C=C/C(=O)O)OC2=O,C15H14O6,,290.079038168,YFMFSKHARZNAFM,,,,Annulohypoxylon squamulosum,767579.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Xylariales'],['Xylariaceae'],['Unknown'],['Annulohypoxylon'],['Annulohypoxylon squamulosum'],1,0,1.8791741728782654 2148,3231,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.34402838,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,7.876113533973694 2149,3231,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.34402838,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,7.876113533973694 2150,3231,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.34402838,ISDB,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,7.876113533973694 2151,3231,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.34402838,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,7.876113533973694 2152,3230,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1methanol,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2153,3230,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1methanol,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 2154,3230,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1isopropanol,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2155,3230,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1isopropanol,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 2156,3230,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,XVGBKWQWYRNGDG-UHFFFAOYSA-N,"InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",CSCCCCCCCCC(N)C(=O)O,C11H23NO2S,pos_1_1proton,233.144949976,XVGBKWQWYRNGDG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2157,3229,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.23108084,ISDB,UKPKZMMTLNIPKR-UHFFFAOYSA-N,"InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3",CCCCCCCC(=O)SC,C9H18OS,,174.107836196,UKPKZMMTLNIPKR,Fatty acids,Fatty acyls,Fatty alcohols,Durio zibethinus,236622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Unknown'],['Durio'],['Durio zibethinus'],4,0,4.924323379993439 2158,3222,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.756019592285156 2159,3222,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.756019592285156 2160,3222,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-UHFFFAOYSA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)",CN(C)C(=N)NCCCC(N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,3,8.756019592285156 2161,3220,8,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1ammonium,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2162,3220,8,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,JYZJYKOZGGEXSX-UHFFFAOYSA-N,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)",CCCCCCCCCCCCC(O)C(=O)O,C14H28O3,pos_1_1proton1ethylamine,244.203844756,JYZJYKOZGGEXSX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2163,3218,262,Alkaloids,,,0.0,MS1_match,OWCQOVSUTZNRQI-UHFFFAOYSA-N,"InChI=1S/C20H23N2/c1-16-17(2)22(15-20-12-8-5-9-13-20)18(3)21(16)14-19-10-6-4-7-11-19/h4-13H,14-15H2,1-3H3/q+1",Cc1c(C)[n+](Cc2ccccc2)c(C)n1Cc1ccccc1,C20H23N2+,pos_1_1proton1dmso,291.18557515609,OWCQOVSUTZNRQI,Alkaloids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 2164,3217,255,Terpenoids,Steroids,Androstane steroids,0.27589923,ISDB,VODVRLMPRRXINS-HFVCXBPMSA-N,"InChI=1S/C22H28O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h7,9,11,16-18H,5-6,8,10,12H2,1-4H3/b20-13-/t16-,17+,18+,21+,22+/m1/s1",CO/C(C)=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,C22H28O3,,340.203844756,VODVRLMPRRXINS,Terpenoids,Steroids,Androstane steroids,Commiphora wightii,968492.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Burseraceae'],['Unknown'],['Commiphora'],['Commiphora wightii'],4,3,6.603596925735474 2165,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1methanol,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 2166,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2167,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2168,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2169,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2170,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_2MFe,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2171,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,AGBQKNBQESQNJD-UHFFFAOYSA-N,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",O=C(O)CCCCC1CCSS1,C8H14O2S2,pos_1_1proton1ethylamine,206.043521688,AGBQKNBQESQNJD,Fatty acids,Fatty Acids and Conjugates,Thia fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2172,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1dmso,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2173,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1dmso,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 2174,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 2175,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 2176,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 2177,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 2178,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 2179,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 2180,3216,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2181,3214,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,TYCLBPSZSGTWCX-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1ccc(Cc2ncc[nH]2)cc1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,TYCLBPSZSGTWCX,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 2182,3214,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KDBJPLXCURQBOE-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)",Oc1ccc(Oc2cccc(Cc3ncc[nH]3)c2)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,KDBJPLXCURQBOE,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 2183,3214,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RQNSAUQJLRAUMV-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-6-2-4-15(13-19-23-9-10-24-19)20(17)26-16-5-1-3-14(11-16)12-18-21-7-8-22-18/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1cccc(Cc2ncc[nH]2)c1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,RQNSAUQJLRAUMV,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 2184,3214,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQANLWORMFUCPG-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24)",Oc1ccc(-c2cc(Cc3ncc[nH]3)ccc2O)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,XQANLWORMFUCPG,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 2185,3208,604,Polyketides,Chromanes,Chromones,0.0,MS1_match,PFMXJESLUWYJAW-UHFFFAOYSA-N,"InChI=1S/C17H13ClO3/c18-15-9-12(19)8-14-16(20)10-13(21-17(14)15)7-6-11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2",O=c1cc(CCc2ccccc2)oc2c(Cl)cc(O)cc12,C17H13ClO3,pos_1_minus1proton1iron,300.055321956,PFMXJESLUWYJAW,Polyketides,Chromanes,Chromones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2186,3206,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.72605646,ISDB,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,9.404225826263428 2187,3203,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,GYOZYWVXFNDGLU-XLPZGREQSA-N,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,C10H15N2O8P,pos_1_1proton,322.05660207,GYOZYWVXFNDGLU,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2188,3202,218,Terpenoids,Triterpenoids,Limonoids,0.23210286,ISDB,FMTQGRCNHLUNDD-SNDRTCFLSA-N,"InChI=1S/C25H28O10/c1-7-16-21(29)34-23(6)11-18(32-19(27)13(2)12-31-15(4)26)25-14(3)20(28)33-17(25)10-22(5,30)8-9-24(16,23)35-25/h7,10,18,30H,2-3,8-9,11-12H2,1,4-6H3/b16-7+,17-10+/t18-,22+,23+,24+,25+/m0/s1",C=C(COC(C)=O)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C\C)[C@]23CC[C@@](C)(O)/C=C2/OC(=O)C(=C)[C@@]21O3,C25H28O10,,488.168247096,FMTQGRCNHLUNDD,Terpenoids,Sesquiterpenoids,Germacrane sesquiterpenoids,Hoffmannanthus abbotianus,775696.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Vernonieae'],['Vernonia'],['Vernonia brachycalyx'],4,1,5.428411424160004 2189,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2190,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2191,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-VMJMUREYSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5 2192,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2193,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 2194,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2195,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2196,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-VMJMUREYSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5 2197,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2198,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 2199,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2200,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2201,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2202,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2203,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,FYBMGZSDYDNBFX-YLOQOVPCSA-N,"InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18-,20+,21+,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,FYBMGZSDYDNBFX,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,3,7.5 2204,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,FYBMGZSDYDNBFX-YLOQOVPCSA-N,"InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18-,20+,21+,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,FYBMGZSDYDNBFX,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,3,7.5 2205,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OTUCXMIQUNROBJ-JFNZIVIESA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,OTUCXMIQUNROBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 2206,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OTUCXMIQUNROBJ-JFNZIVIESA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,OTUCXMIQUNROBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2207,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,MCTZMXCUYPDYNE-AHHFARBASA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,MCTZMXCUYPDYNE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2208,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 2209,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 2210,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,7.5 2211,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 2212,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2213,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 2214,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5 2215,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,7.5 2216,3201,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 2217,3200,-1,,,,0.0,MS1_match,YCCMTCQQDULIFE-UHFFFAOYSA-N,"InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)",NC1CCCNC1=O,C5H10N2O,pos_2MCH3CNNa,114.07931294,YCCMTCQQDULIFE,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2218,3199,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.55317986,ISDB,,,,,,,ZHVSXWCIYWYBQP,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.212719440460205 2219,3194,-1,,,,0.0,MS1_match,LWZACZCRAUQSLH-UHFFFAOYSA-N,"InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3",CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,C20H16O6,pos_1_1proton2acetonitrile,352.094688232,LWZACZCRAUQSLH,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2220,3192,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.54915345,ISDB,DZNQMARSUVZEMD-VHKGBJFMSA-N,"InChI=1S/C21H34O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h14-17,22H,4-13H2,1-3H3/t14-,15-,16-,17+,19+,20-,21+/m1/s1",COC(=O)[C@@H]1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3,C21H34O3,,334.250794948,DZNQMARSUVZEMD,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Baccharis minutiflora,7600036.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis minutiflora'],4,2,7.196613788604736 2221,3192,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.54915345,ISDB,DZNQMARSUVZEMD-VHKGBJFMSA-N,"InChI=1S/C21H34O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h14-17,22H,4-13H2,1-3H3/t14-,15-,16-,17+,19+,20-,21+/m1/s1",COC(=O)[C@@H]1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3,C21H34O3,,334.250794948,DZNQMARSUVZEMD,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Beyeria leschenaultii,526463.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Ricinocarpeae'],['Beyeria'],['Beyeria leschenaultii'],4,2,7.196613788604736 2222,3192,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.54915345,ISDB,DZNQMARSUVZEMD-CRBQNXBKSA-N,"InChI=1S/C21H34O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h14-17,22H,4-13H2,1-3H3/t14-,15-,16+,17-,19+,20-,21+/m1/s1",COC(=O)[C@@H]1C[C@@]23CC[C@H]4[C@](C)(CO)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3,C21H34O3,,334.250794948,DZNQMARSUVZEMD,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Annona senegalensis,546788.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona senegalensis'],4,2,7.196613788604736 2223,3191,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2224,3191,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 2225,3191,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2226,3191,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2227,3191,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2228,3191,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 2229,3191,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2230,3191,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 2231,3190,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton2acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2232,3187,-1,,,,0.39799476,ISDB,,,,,,,ZDBLXLQFRZTIIU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.5919790267944336 2233,3186,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,HWMGTNOVUDIKRE-UWVGGRQHSA-N,"InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C13H16N2O5,pos_2MCH3CNNa,280.105921612,HWMGTNOVUDIKRE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2234,3185,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,TYCLBPSZSGTWCX-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1ccc(Cc2ncc[nH]2)cc1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,TYCLBPSZSGTWCX,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 2235,3185,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KDBJPLXCURQBOE-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)",Oc1ccc(Oc2cccc(Cc3ncc[nH]3)c2)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,KDBJPLXCURQBOE,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 2236,3185,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RQNSAUQJLRAUMV-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-6-2-4-15(13-19-23-9-10-24-19)20(17)26-16-5-1-3-14(11-16)12-18-21-7-8-22-18/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1cccc(Cc2ncc[nH]2)c1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,RQNSAUQJLRAUMV,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 2237,3185,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQANLWORMFUCPG-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24)",Oc1ccc(-c2cc(Cc3ncc[nH]3)ccc2O)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,XQANLWORMFUCPG,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 2238,3182,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7148887,ISDB,WKQNRCYKYCKESD-YVHLTTHBSA-N,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H48NO7P,,517.316839506,WKQNRCYKYCKESD,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.359554767608643 2239,3180,435,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1proton,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2240,3179,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.71920455,ISDB,UATOAILWGVYRQS-HHHXNRCGSA-N,"InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H58NO7P,,551.395089826,UATOAILWGVYRQS,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,8.376818180084229 2241,3179,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.71920455,ISDB,UATOAILWGVYRQS-HHHXNRCGSA-N,"InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H58NO7P,,551.395089826,UATOAILWGVYRQS,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,8.376818180084229 2242,3176,-1,,,,0.0,MS1_match,OONXYOAWMIVMCI-UHFFFAOYSA-N,"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)",CCCCCCC(O)CC=CCCCCCCCCCC(=O)O,C20H38O3,pos_1_1proton2acetonitrile,326.282095076,OONXYOAWMIVMCI,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Physaria fendleri,638924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Physaria'],['Physaria fendleri'],6,0,6.0 2243,3175,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,10.938913583755493 2244,3175,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,10.938913583755493 2245,3175,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,10.938913583755493 2246,3175,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,10.938913583755493 2247,3175,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.938913583755493 2248,3174,369,Fatty acids,Docosanoids,N-acyl amines,0.26585218,ISDB,DBUTWWBBBQFAJO-GVJFXGEUSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h3-5,7-8,10-11,14-15,17-18,20H,1,6,9,12-13,16,19H2,2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18-/m0/s1",C=C/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N,C18H29NO,,275.224914548,DBUTWWBBBQFAJO,Fatty acids,Docosanoids,,Pseudodistoma crucigaster,103242.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma crucigaster'],2,2,4.063408732414246 2249,3173,-1,,,,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_2MNa,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2250,3173,-1,,,,0.0,MS1_match,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,pos_2MNa,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2251,3173,-1,,,,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_2MNa,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2252,3172,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.39997786,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.599911451339722 2253,3172,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.39997786,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.599911451339722 2254,3171,31,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,QYDYPVFESGNLHU-KHPPLWFESA-N,"InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCC(=O)OC,C19H36O2,pos_1_1proton1ammonium,296.271530392,QYDYPVFESGNLHU,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 2255,3170,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_1_1proton,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2256,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,8.940327882766724 2257,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-PDBXOOCHSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.940327882766724 2258,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,8.940327882766724 2259,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,8.940327882766724 2260,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,8.940327882766724 2261,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,8.940327882766724 2262,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,8.940327882766724 2263,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,8.940327882766724 2264,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,8.940327882766724 2265,3169,-1,,,,0.735082,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.940327882766724 2266,3168,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2267,3168,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0 2268,3168,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2269,3168,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 2270,3168,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2271,3168,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2272,3165,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,FYSSBMZUBSBFJL-UHFFFAOYSA-N,"InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)",CCCCCCCC(O)CC(=O)O,C10H20O3,pos_1_1proton1acetonitrile,188.1412445,FYSSBMZUBSBFJL,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2273,3163,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2274,3163,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 2275,3163,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2276,3163,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 2277,3163,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5 2278,3163,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5 2279,3163,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2280,3161,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_1_minus1proton1iron,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 2281,3161,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_1_minus1proton1iron,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 2282,3161,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_1_minus1proton1iron,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 2283,3161,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_1_minus1proton1iron,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 2284,3160,52,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2285,3157,115,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1isopropanol,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2286,3157,115,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1isopropanol,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2287,3156,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2288,3156,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2289,3156,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2290,3156,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2291,3156,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2292,3155,-1,,,,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_1_1proton1ammonium,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2293,3155,-1,,,,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_1_1proton1ammonium,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2294,3155,-1,,,,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_1_1proton1ammonium,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2295,3155,-1,,,,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_1_1proton1ammonium,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2296,3155,-1,,,,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_1_1proton1ammonium,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2297,3155,-1,,,,0.0,MS1_match,XEVQXKKKAVVSMW-WRWORJQWSA-N,"InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1",CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12,C11H16O3,pos_1_1proton1ethylamine,196.109944372,XEVQXKKKAVVSMW,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 2298,3151,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1sodium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2299,3150,456,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2300,3150,456,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2301,3150,456,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2302,3150,456,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2303,3149,-1,,,,0.0,MS1_match,QUTYKIXIUDQOLK-PRJMDXOYSA-N,"InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1",C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O,C10H13O10P,pos_1_1proton2acetonitrile,324.024633246,QUTYKIXIUDQOLK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2304,3148,70,Carbohydrates,,,0.0,MS1_match,AWUCVROLDVIAJX-UHFFFAOYSA-N,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",O=P(O)(O)OCC(O)CO,C3H9O6P,pos_1_1proton1isopropanol,172.013674638,AWUCVROLDVIAJX,Carbohydrates,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2305,3146,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,pos_1_1proton,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2306,3142,-1,,,,0.0,MS1_match,DFFPNQTWISHGLR-KMQVYCQZSA-N,"InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)7-10(15(25)18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/t10-,11+,12+,13-,14+,15-,16+,18-,19+/m0/s1",CC(=O)C=C[C@]12O[C@@]1(C)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O9,pos_1_1proton1ammonium,402.18898254,DFFPNQTWISHGLR,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2307,3139,397,Terpenoids,Steroids,Cholestane steroids,0.2052738,ISDB,FHSVMYDBGPVTTJ-UHFFFAOYSA-N,"InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3",CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C27H48O3,,420.360345396,FHSVMYDBGPVTTJ,Terpenoids,Steroids,Cholestane steroids,Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,3,6.32109522819519 2308,3138,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2309,3138,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,YMDXZJFXQJVXBF-STHAYSLISA-N,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",C[C@@H]1O[C@@H]1P(=O)(O)O,C3H7O4P,pos_1_1proton1ethylamine,138.008195334,YMDXZJFXQJVXBF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2310,3136,-1,,,,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2MH,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2311,3136,-1,,,,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2MH,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2312,3133,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2313,3133,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2314,3133,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 2315,3133,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 2316,3133,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2317,3133,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2318,3133,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 2319,3133,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 2320,3132,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2321,3132,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 2322,3132,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 2323,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 2324,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 2325,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2326,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 2327,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2328,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 2329,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2330,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2331,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2332,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2333,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 2334,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,3,7.5 2335,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,3,7.5 2336,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 2337,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,3,7.5 2338,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 2339,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,3,7.5 2340,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,3,7.5 2341,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,3,7.5 2342,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,3,7.5 2343,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,3,7.5 2344,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2345,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 2346,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 2347,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,3,7.5 2348,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2349,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 2350,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 2351,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 2352,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2353,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 2354,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 2355,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 2356,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2357,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 2358,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 2359,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2360,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 2361,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2362,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 2363,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2364,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2365,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2366,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2367,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 2368,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,3,7.5 2369,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,3,7.5 2370,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 2371,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,3,7.5 2372,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 2373,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,3,7.5 2374,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,3,7.5 2375,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,3,7.5 2376,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,3,7.5 2377,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,3,7.5 2378,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2379,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 2380,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 2381,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,3,7.5 2382,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2383,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 2384,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 2385,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 2386,3131,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 2387,3129,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_minus1proton1calcium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2388,3129,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_minus1proton1calcium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2389,3129,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2390,3129,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2391,3129,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_minus1proton1calcium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2392,3129,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_minus1proton1calcium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2393,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2394,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2395,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2396,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2397,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2398,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2399,3127,534,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1potassium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2400,3127,534,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1potassium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2401,3125,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2402,3125,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2403,3125,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2404,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2405,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 2406,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2407,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2408,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 2409,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2410,3125,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 2411,3125,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2412,3125,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 2413,3125,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2414,3125,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2415,3125,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2416,3125,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2417,3125,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2418,3125,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2419,3124,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1proton1isopropanol,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2420,3117,-1,,,,0.0,MS1_match,NLKUJNGEGZDXGO-XVKPBYJWSA-N,"InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,C12H16N2O4,pos_1_1proton1acetonitrile,252.111006992,NLKUJNGEGZDXGO,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2421,3117,-1,,,,0.0,MS1_match,PPQRSMGDOHLTBE-UWVGGRQHSA-N,"InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1",N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,C12H16N2O4,pos_1_1proton1acetonitrile,252.111006992,PPQRSMGDOHLTBE,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2422,3117,-1,,,,0.0,MS1_match,RDIUANJNBVLRJZ-JTQLQIEISA-N,"InChI=1S/C12H16N2O4/c13-10(12(17)18)5-6-11(16)14-7-8-1-3-9(15)4-2-8/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)/t10-/m0/s1",N[C@@H](CCC(=O)NCc1ccc(O)cc1)C(=O)O,C12H16N2O4,pos_1_1proton1acetonitrile,252.111006992,RDIUANJNBVLRJZ,Amino acids and Peptides,Small peptides,Aminoacids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 2423,3117,-1,,,,0.0,MS1_match,LFUCRBSGQMAKCO-UHFFFAOYSA-N,"InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)",O=C(O)CNC(=O)Cc1c[nH]c2ccc(O)cc12,C12H12N2O4,pos_1_1proton1ethylamine,248.079706864,LFUCRBSGQMAKCO,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2424,3117,-1,,,,0.0,MS1_match,DHAZBDGJARVKIF-UHFFFAOYSA-N,"InChI=1S/C30H44O10/c1-27-6-3-21-22(30(27,37)9-5-20(27)17-10-25(34)39-14-17)4-8-29(36)12-18(2-7-28(21,29)16-32)40-19-11-23(33)26(35)24(13-31)38-15-19/h10,16,18-24,26,31,33,35-37H,2-9,11-15H2,1H3",CC12CCC3C(CCC4(O)CC(OC5COC(CO)C(O)C(O)C5)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1,C30H44O10,pos_2_1proton1sodium,564.293447608,DHAZBDGJARVKIF,Terpenoids,Steroids,Cardenolides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0 2425,3117,-1,,,,0.0,MS1_match,UYKREHOKELZSPB-JTQLQIEISA-N,"InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18)/t10-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O,C13H15N3O3,pos_1_1proton1methanol,261.11134134,UYKREHOKELZSPB,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2426,3116,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.37423348,ISDB,AEOCGZGNXNIVTO-FQSPHKRJSA-N,"InChI=1S/C18H28O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h3,7,9,11-12,15,17H,2,4-6,8,10,13-14,16H2,1H3/b9-7-,11-3-,15-12+/t17-/m0/s1",CC/C=C\C[C@H]1/C=C/C=C\CCCCCCCC(=O)O1,C18H28O2,,276.208930136,AEOCGZGNXNIVTO,Fatty acids,Fatty esters,,Heliconius cydno,984236.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Nymphalidae'],['Heliconiini'],['Heliconius'],['Heliconius cydno'],5,1,6.996933937072754 2427,3116,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.37423348,ISDB,AEOCGZGNXNIVTO-FQSPHKRJSA-N,"InChI=1S/C18H28O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h3,7,9,11-12,15,17H,2,4-6,8,10,13-14,16H2,1H3/b9-7-,11-3-,15-12+/t17-/m0/s1",CC/C=C\C[C@H]1/C=C/C=C\CCCCCCCC(=O)O1,C18H28O2,,276.208930136,AEOCGZGNXNIVTO,Fatty acids,Fatty esters,,Heliconius pachinus,984241.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Nymphalidae'],['Heliconiini'],['Heliconius'],['Heliconius pachinus'],5,1,6.996933937072754 2428,3114,61,Fatty acids,Sphingolipids,Sphingoid bases,0.6943946,ISDB,MIZMWVRZUWPMBI-UHFFFAOYSA-N,"InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H2,21,22)",CCCCCCCCCCCCCC=CC=CC=CC(N)=O,C20H35NO,,305.27186474,MIZMWVRZUWPMBI,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,4.277578353881836 2429,3111,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XCTHZFGSVQBHBW-IUCAKERBSA-N,"InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O,C11H22N2O3,pos_1_1proton,230.163042564,XCTHZFGSVQBHBW,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 2430,3110,-1,,,,0.8607559,ISDB,ZPPHFUACQVCJTO-UHFFFAOYSA-N,"InChI=1S/C10H6O4/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h1-4H,5H2",O=c1ccoc2cc3c(cc12)OCO3,C10H6O4,,190.026608672,ZPPHFUACQVCJTO,Polyketides,Chromanes,Chromones,Salicornia europaea,138420.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Chenopodiaceae'],['Unknown'],['Salicornia'],['Salicornia europaea'],4,0,7.443023681640625 2431,3110,-1,,,,0.8607559,ISDB,ZPPHFUACQVCJTO-UHFFFAOYSA-N,"InChI=1S/C10H6O4/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h1-4H,5H2",O=c1ccoc2cc3c(cc12)OCO3,C10H6O4,,190.026608672,ZPPHFUACQVCJTO,Polyketides,Chromanes,Chromones,Salicornia depressa,245804.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Chenopodiaceae'],['Unknown'],['Salicornia'],['Salicornia virginica'],4,0,7.443023681640625 2432,3110,-1,,,,0.8607559,ISDB,ZPPHFUACQVCJTO-UHFFFAOYSA-N,"InChI=1S/C10H6O4/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h1-4H,5H2",O=c1ccoc2cc3c(cc12)OCO3,C10H6O4,,190.026608672,ZPPHFUACQVCJTO,Polyketides,Chromanes,Chromones,Salicornia maritima,1024331.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Chenopodiaceae'],['Unknown'],['Salicornia'],['Salicornia maritima'],4,0,7.443023681640625 2433,3108,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 2434,3108,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 2435,3106,-1,,,,0.0,MS1_match,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,O=C/C=C/c1ccccc1,C9H8O,pos_1_1proton1acetonitrile,132.057514876,KJPRLNWUNMBNBZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2436,3101,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_2_1magnesium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2437,3101,-1,,,,0.0,MS1_match,YSERLISPSDGHNH-UHFFFAOYSA-N,"InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)",COc1cc(C=C2C(=O)Nc3ccccc32)cc(OC)c1O,C17H15NO4,pos_1_1proton1ammonium,297.10010796,YSERLISPSDGHNH,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2438,3097,286,Alkaloids,Tyrosine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1dmso,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2439,3097,286,Alkaloids,Tyrosine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1dmso,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,3,7.5 2440,3097,286,Alkaloids,Tyrosine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1dmso,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 2441,3096,-1,,,,0.0,MS1_match,YKNWIILGEFFOPE-UHFFFAOYSA-N,"InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3",CCCCCCCCCCCCCCCCCCCCCCCCC,C25H52,pos_1_minus1proton2sodium,352.406901664,YKNWIILGEFFOPE,Fatty acids,Fatty acyls,Hydrocarbons,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 2442,3096,-1,,,,0.0,MS1_match,YKNWIILGEFFOPE-UHFFFAOYSA-N,"InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3",CCCCCCCCCCCCCCCCCCCCCCCCC,C25H52,pos_1_minus1proton2sodium,352.406901664,YKNWIILGEFFOPE,Fatty acids,Fatty acyls,Hydrocarbons,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 2443,3096,-1,,,,0.0,MS1_match,PGMMMHFNKZSYEP-UHFFFAOYSA-N,"InChI=1S/C20H42O2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h21-22H,1-20H2",OCCCCCCCCCCCCCCCCCCCCO,C20H42O2,pos_1_1proton2acetonitrile,314.318480584,PGMMMHFNKZSYEP,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2444,3095,-1,,,,0.0,MS1_match,FWKQNCXZGNBPFD-UHFFFAOYSA-N,"InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3",Cc1ccc(C(C)C)cc2c(C)ccc1-2,C15H18,pos_1_1proton1isopropanol,198.140850576,FWKQNCXZGNBPFD,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2445,3094,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton2acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2446,3094,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton2acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2447,3094,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton2acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2448,3091,-1,,,,0.3200549,ISDB,XUBVCJMVRGITPS-UHFFFAOYSA-N,"InChI=1S/C12H10N2O2/c1-16-9-6-7-2-4-13-8-3-5-14-11(10(7)8)12(9)15/h2-6,14-15H,1H3",COc1cc2ccnc3c2c(c1O)NC=C3,C12H10N2O2,,214.07422756,XUBVCJMVRGITPS,Alkaloids,Tryptophan alkaloids,,Aaptos aaptos,662725.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Suberitida'],['Suberitidae'],['Unknown'],['Aaptos'],['Aaptos aaptos'],2,0,3.280219554901123 2449,3091,-1,,,,0.3200549,ISDB,XUBVCJMVRGITPS-UHFFFAOYSA-N,"InChI=1S/C12H10N2O2/c1-16-9-6-7-2-4-13-8-3-5-14-11(10(7)8)12(9)15/h2-6,14-15H,1H3",COc1cc2ccnc3c2c(c1O)NC=C3,C12H10N2O2,,214.07422756,XUBVCJMVRGITPS,Alkaloids,Tryptophan alkaloids,,Aaptos suberitoides,791294.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Suberitida'],['Suberitidae'],['Unknown'],['Aaptos'],['Aaptos suberitoides'],2,0,3.280219554901123 2450,3087,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MH,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2451,3087,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MH,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 2452,3087,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MH,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 2453,3086,130,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,LTYOTHHOFKKKQH-UHFFFAOYSA-N,"InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2",C=CCCSC#N,C5H7NS,pos_2MK,113.029920224,LTYOTHHOFKKKQH,Fatty acids,Fatty acyls,Fatty alcohols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 2454,3085,195,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-RPXSYWBFSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola rosea,914930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola rosea'],4,3,6.365814387798309 2455,3085,195,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-RPXSYWBFSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola sachalinensis,581648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola sachalinensis'],4,3,6.365814387798309 2456,3085,195,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-UHFFFAOYSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3",CC(=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola crenulata,1024602.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola crenulata'],4,3,6.365814387798309 2457,3081,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 2458,3081,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 2459,3081,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 2460,3081,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ammonium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 2461,3081,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 2462,3081,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 2463,3081,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 2464,3081,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ammonium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 2465,3080,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1acetonitrile,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 2466,3079,594,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,TWBYWOBDOCUKOW-UHFFFAOYSA-N,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",O=C(O)c1ccncc1,C6H5NO2,pos_1_1proton,123.0320284,TWBYWOBDOCUKOW,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2467,3079,594,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,PVNIIMVLHYAWGP-UHFFFAOYSA-N,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",O=C(O)c1cccnc1,C6H5NO2,pos_1_1proton,123.0320284,PVNIIMVLHYAWGP,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2468,3078,-1,,,,0.0,MS1_match,YXXQWPJFPHUNRF-QOJNRYCSSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30+,31+,32+,34-,35+,36-,37+,40+,41+,42+,43-,44-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171000004,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2469,3078,-1,,,,0.0,MS1_match,YXXQWPJFPHUNRF-UUPJXWPJSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42-,43+,44+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2470,3078,-1,,,,0.0,MS1_match,YXXQWPJFPHUNRF-QOJNRYCSSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30+,31+,32+,34-,35+,36-,37+,40+,41+,42+,43-,44-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171000004,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2471,3078,-1,,,,0.0,MS1_match,YXXQWPJFPHUNRF-UUPJXWPJSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42-,43+,44+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2472,3078,-1,,,,0.0,MS1_match,YFXMNIHFXNWSTL-QZSHQYRJSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)49)3-8-27(48)62-15-26-32(52)36(56)38(58)42(68-26)63-18-6-4-17(5-7-18)40-41(69-44-39(59)35(55)31(51)25(14-46)67-44)33(53)28-20(47)11-19(12-21(28)65-40)64-43-37(57)34(54)30(50)24(13-45)66-43/h3-12,24-26,30-32,34-39,42-47,49-52,54-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39-,42-,43-,44+/m1/s1",COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(-c4oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c(=O)c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171,YFXMNIHFXNWSTL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2473,3078,-1,,,,0.0,MS1_match,HIEQDTNVQYDQKV-NLNDJUBDSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)62-19-11-20(49)28-21(12-19)63-38(17-4-6-18(48)7-5-17)39(33(28)55)68-44-41(36(58)32(54)26(15-47)66-44)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42+,43-,44+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171,HIEQDTNVQYDQKV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2474,3074,204,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,BDUIIOHQSYPXRT-UHFFFAOYSA-N,"InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)",CCC=CCC1C(=O)CCC1CC(=O)NC(CC(C)C)C(=O)O,C18H29NO4,pos_1_1proton1methanol,323.209658408,BDUIIOHQSYPXRT,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2475,3068,106,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",CCCC[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,LRQKBLKVPFOOQJ,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2476,3068,106,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,SLXKOJJOQWFEFD-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",NCCCCCC(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,SLXKOJJOQWFEFD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 2477,3068,106,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,SLXKOJJOQWFEFD-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",NCCCCCC(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,SLXKOJJOQWFEFD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2478,3067,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.48051095,ISDB,DNQQEEOKVVSMQI-JZTLDUIISA-N,"InChI=1S/C16H19NO9/c18-6-9-11(21)12(22)13(23)14(25-9)26-16(5-10(19)20)7-3-1-2-4-8(7)17-15(16)24/h1-4,9,11-14,18,21-23H,5-6H2,(H,17,24)(H,19,20)/t9-,11-,12+,13-,14+,16-/m1/s1",O=C(O)C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)Nc2ccccc21,C16H19NO9,,369.105981188,DNQQEEOKVVSMQI,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Prunus cerasus,900499.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus cerasus'],4,0,5.922043800354004 2479,3063,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1isopropanol,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 2480,3063,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1isopropanol,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2481,3062,-1,,,,0.0,MS1_match,OINNEUNVOZHBOX-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_2MMg,450.1936267519999,OINNEUNVOZHBOX,Terpenoids,Polyprenols,Bactoprenols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2482,3062,-1,,,,0.0,MS1_match,OINNEUNVOZHBOX-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_2MMg,450.1936267519999,OINNEUNVOZHBOX,Terpenoids,Polyprenols,Bactoprenols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2483,3062,-1,,,,0.0,MS1_match,JCAIWDXKLCEQEO-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)",C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_2MMg,450.193626752,JCAIWDXKLCEQEO,Terpenoids,Diterpenoids,Labdane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2484,3061,-1,,,,0.53045976,ISDB,OFOZQDMSBJOEHH-MRXNPFEDSA-N,"InChI=1S/C17H31NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,4-10,15H2,1-3H3,(H,18,19)/t16-/m1/s1",CCCCCCCC=CC=CC(=O)NC[C@H](C)CC,C17H31NO,,265.240564612,OFOZQDMSBJOEHH,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,0,3.1218390464782715 2485,3060,235,Polyketides,Aromatic polyketides,Catechols with side chains,0.46272078,ISDB,BENPXLIQKFYNHW-UHFFFAOYSA-N,"InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1,C27H46O3,,418.344695332,BENPXLIQKFYNHW,Polyketides,Aromatic polyketides,Catechols with side chains,Triticum aestivum,31926.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Triticeae'],['Triticum'],['Triticum aestivum'],4,3,7.35088312625885 2486,3060,235,Polyketides,Aromatic polyketides,Catechols with side chains,0.46272078,ISDB,BENPXLIQKFYNHW-UHFFFAOYSA-N,"InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1,C27H46O3,,418.344695332,BENPXLIQKFYNHW,Polyketides,Aromatic polyketides,Catechols with side chains,Secale cereale,553015.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Triticeae'],['Secale'],['Secale cereale'],4,3,7.35088312625885 2487,3059,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DGYHPLMPMRKMPD-UHFFFAOYSA-N,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(N)C(=O)O,C5H7NO2,pos_1_1proton1methanol,113.047678464,DGYHPLMPMRKMPD,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2488,3058,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.75017655,ISDB,DPTUTXWBBUARQB-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H",O=c1ccc2cccc(O)c2o1,C9H6O3,,162.031694052,DPTUTXWBBUARQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Murraya paniculata,81668.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Murraya'],['Murraya paniculata'],4,3,8.500706195831299 2489,3058,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.75017655,ISDB,DPTUTXWBBUARQB-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H",O=c1ccc2cccc(O)c2o1,C9H6O3,,162.031694052,DPTUTXWBBUARQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Murraya exotica,755734.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Murraya'],['Murraya exotica'],4,3,8.500706195831299 2490,3057,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,XZTUSOXSLKTKJQ-CESUGQOBSA-N,"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O4,pos_1_minus1proton1iron,374.245709568,XZTUSOXSLKTKJQ,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,1,6.5 2491,3057,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,XZTUSOXSLKTKJQ-CIXPXFMPSA-N,"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O4,pos_1_minus1proton1iron,374.245709568,XZTUSOXSLKTKJQ,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,1,6.5 2492,3057,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,XZTUSOXSLKTKJQ-CESUGQOBSA-N,"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O4,pos_1_minus1proton1iron,374.245709568,XZTUSOXSLKTKJQ,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,1,6.5 2493,3057,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,XZTUSOXSLKTKJQ-CESUGQOBSA-N,"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O4,pos_1_minus1proton1iron,374.245709568,XZTUSOXSLKTKJQ,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,1,6.5 2494,3056,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ethylamine,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2495,3056,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1acetonitrile,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2496,3056,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1acetonitrile,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2497,3056,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1ammonium,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2498,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2499,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 2500,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2501,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2502,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2503,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 2504,3055,-1,,,,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_2MHNH3,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2505,3055,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2506,3055,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 2507,3053,-1,,,,0.0,MS1_match,ABHFLYVGOLPRKB-FCIURPBASA-O,"InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30+,31+,32+,33-,34-,35-,36+,37-,39+,40+,41-,42+/m0/s1",O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]2O[C@@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C1,C42H47O22+,pos_2_2proton1ammonium,903.25534956409,ABHFLYVGOLPRKB,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2508,3053,-1,,,,0.0,MS1_match,SGUOENJPMRQEMJ-DRKFIVKCSA-N,"InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19+/m0/s1",C[C@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O,C19H34O9,pos_1_minus1proton1iron,406.220282668,SGUOENJPMRQEMJ,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2509,3053,-1,,,,0.0,MS1_match,ACTNQRVFYRBBCV-VZUCSPMQSA-N,"InChI=1S/C17H20O9S/c1-23-8-3-7(4-9(24-2)12(8)19)5-11-16(22)26-15-14(21)13(20)10(6-18)25-17(15)27-11/h3-5,10,13-15,17-21H,6H2,1-2H3/b11-5+",COc1cc(/C=C2/SC3OC(CO)C(O)C(O)C3OC2=O)cc(OC)c1O,C17H20O9S,pos_1_1proton1isopropanol,400.08280322,ACTNQRVFYRBBCV,Shikimates and Phenylpropanoids,,,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 2510,3052,-1,,,,0.0,MS1_match,KYBXSXYLFVTPPH-GUIVERAVSA-N,"InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-42(44)45-36-24-26-37-35(31-36)23-25-39-38(37)29-30-43(6)40(27-28-41(39)43)34(5)22-21-33(4)32(2)3/h23,32,34,36-41H,4,7-22,24-31H2,1-3,5-6H3/t34-,36+,37+,38-,39-,40-,41+,43-/m1/s1",C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@@H]4[C@H]3CC[C@]12C)C(C)C,C43H74O2,pos_2MFe,622.568881608,KYBXSXYLFVTPPH,Terpenoids,Steroids,Cholestane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2511,3050,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2646634,ISDB,,,,,,,DYPPICYABYUFLB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0586535930633545 2512,3049,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.3379504,ISDB,,,,,,,LTURIPNWWNHWAO,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3518016338348389 2513,3047,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.35970083,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,7.938803315162659 2514,3047,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.35970083,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,7.938803315162659 2515,3047,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.35970083,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,7.938803315162659 2516,3047,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.35970083,ISDB,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,7.938803315162659 2517,3045,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_2_2proton3acetonitrile,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 2518,3042,140,Alkaloids,,,0.0,MS1_match,OSJPPGNTCRNQQC-UHFFFAOYSA-N,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",O=C(O)C(O)COP(=O)(O)O,C3H7O7P,pos_1_1proton1methanol,185.99293919400003,OSJPPGNTCRNQQC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2519,3042,140,Alkaloids,,,0.0,MS1_match,OSJPPGNTCRNQQC-UHFFFAOYSA-N,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",O=C(O)C(O)COP(=O)(O)O,C3H7O7P,pos_1_1proton1methanol,185.99293919400003,OSJPPGNTCRNQQC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2520,3039,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2521,3039,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2522,3039,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2523,3036,185,Fatty acids,Fatty Acids and Conjugates,N-acyl amines,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1ammonium,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 2524,3036,185,Fatty acids,Fatty Acids and Conjugates,N-acyl amines,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1ammonium,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2525,3036,185,Fatty acids,Fatty Acids and Conjugates,N-acyl amines,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1ethylamine,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2526,3035,-1,,,,0.0,MS1_match,BKIMMITUMNQMOS-UHFFFAOYSA-N,"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",CCCCCCCCC,C9H20,pos_2MHCH3CN,128.15650064,BKIMMITUMNQMOS,Fatty acids,Fatty acyls,Hydrocarbons,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2527,3034,162,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5829377,ISDB,HEQMDGOBDIGJOC-XMMPIXPASA-N,"InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C25H52NO7P,,509.348139634,HEQMDGOBDIGJOC,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,7.831750869750977 2528,3034,162,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5829377,ISDB,HEQMDGOBDIGJOC-XMMPIXPASA-N,"InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C25H52NO7P,,509.348139634,HEQMDGOBDIGJOC,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,7.831750869750977 2529,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2530,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 2531,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1sodium,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 2532,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2533,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 2534,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1sodium,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 2535,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2536,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 2537,3031,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1sodium,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 2538,3030,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5913424,ISDB,DBHKHNGBVGWQJE-USWSLJGRSA-N,"InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C23H44NO7P,,477.285539378,DBHKHNGBVGWQJE,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,1,6.865369558334351 2539,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1methanol,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 2540,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2541,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2542,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2543,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2544,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_2MFe,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2545,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGBQKNBQESQNJD-UHFFFAOYSA-N,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",O=C(O)CCCCC1CCSS1,C8H14O2S2,pos_1_1proton1ethylamine,206.043521688,AGBQKNBQESQNJD,Fatty acids,Fatty Acids and Conjugates,Thia fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2546,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1dmso,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2547,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1dmso,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 2548,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 2549,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 2550,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 2551,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 2552,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 2553,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 2554,3029,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2555,3027,-1,,,,0.268616,ISDB,URPBIQPJABGDJD-SESVDKBCSA-N,"InChI=1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-,21+/m0/s1",COC(=O)[C@]1(C)CCC[C@@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@H]12,C21H28O3,,328.203844756,URPBIQPJABGDJD,Terpenoids,Diterpenoids,Podocarpane diterpenoids,Mikania triangularis,7051529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Mikania'],['Mikania triangularis'],4,0,5.074463963508606 2556,3026,311,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ammonium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2557,3026,311,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ammonium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2558,3023,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2559,3023,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 2560,3022,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1sodium,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2561,3021,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,GVJMTMMPLOGKCG-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)",COc1cccc(C(=O)O)c1CC#N,C10H9NO3,pos_1_1proton,191.058243148,GVJMTMMPLOGKCG,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2562,3020,11,Alkaloids,Fatty acyls,Hydrocarbons,0.31746697,ISDB,LKXKFHREZIJJTA-KSBSHMNSSA-N,"InChI=1S/C11H13N3O3/c1-11(17)5-6(10(12)16)14-9(11)8-7(15)3-2-4-13-8/h2-4,6,15,17H,5H2,1H3,(H2,12,16)/t6-,11-/m1/s1",C[C@@]1(O)C[C@H](C(N)=O)N=C1c1ncccc1O,C11H13N3O3,,235.095691276,LKXKFHREZIJJTA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Nocardia,449535.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Corynebacteriales'],['Nocardiaceae'],['Unknown'],['Nocardia'],['Unknown'],0,1,1.7698678970336914 2563,3020,11,Alkaloids,Fatty acyls,Hydrocarbons,0.31746697,ISDB,LKXKFHREZIJJTA-KSBSHMNSSA-N,"InChI=1S/C11H13N3O3/c1-11(17)5-6(10(12)16)14-9(11)8-7(15)3-2-4-13-8/h2-4,6,15,17H,5H2,1H3,(H2,12,16)/t6-,11-/m1/s1",C[C@@]1(O)C[C@H](C(N)=O)N=C1c1ncccc1O,C11H13N3O3,,235.095691276,LKXKFHREZIJJTA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Streptoalloteichus,176960.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Pseudonocardiales'],['Pseudonocardiaceae'],['Unknown'],['Streptoalloteichus'],['Unknown'],0,1,1.7698678970336914 2564,3018,531,Alkaloids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.44689202,ISDB,FWVHWDSCPKXMDB-LSDHHAIUSA-N,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1",O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O,C16H19N3O3,,301.1426414680001,FWVHWDSCPKXMDB,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Hydrangea macrophylla,162001.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cornales'],['Hydrangeaceae'],['Hydrangeeae'],['Hydrangea'],['Hydrangea macrophylla'],4,1,6.287568092346191 2565,3018,531,Alkaloids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.44689202,ISDB,FWVHWDSCPKXMDB-LSDHHAIUSA-N,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1",O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O,C16H19N3O3,,301.1426414680001,FWVHWDSCPKXMDB,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Hydrangea febrifuga,221379.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cornales'],['Hydrangeaceae'],['Hydrangeeae'],['Hydrangea'],['Hydrangea febrifuga'],4,1,6.287568092346191 2566,3018,531,Alkaloids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.44689202,ISDB,FWVHWDSCPKXMDB-GJZGRUSLSA-N,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m0/s1",O=C(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,C16H19N3O3,,301.142641468,FWVHWDSCPKXMDB,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Cedrela odorata,481677.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Meliaceae'],['Unknown'],['Cedrela'],['Cedrela odorata'],4,1,6.287568092346191 2567,3018,531,Alkaloids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.44689202,ISDB,FWVHWDSCPKXMDB-GJZGRUSLSA-N,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m0/s1",O=C(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,C16H19N3O3,,301.142641468,FWVHWDSCPKXMDB,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Cipadessa baccifera,512177.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Meliaceae'],['Unknown'],['Cipadessa'],['Cipadessa baccifera'],4,1,6.287568092346191 2568,3016,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,1,4.164856433868408 2569,3016,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,1,4.164856433868408 2570,3016,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.164856433868408 2571,3016,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,1,4.164856433868408 2572,3016,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.164856433868408 2573,3016,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,1,4.164856433868408 2574,3013,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2575,3013,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 2576,3013,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 2577,3013,-1,,,,0.0,MS1_match,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,pos_1_1proton1dmso,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2578,3013,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 2579,3013,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 2580,3013,-1,,,,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2581,3013,-1,,,,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2582,3009,309,Shikimates and Phenylpropanoids,Isoflavonoids,Simple phenolic acids,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton1ethylamine,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2583,3007,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6219588,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,4.987835168838501 2584,3006,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.56170666,ISDB,XEVQXKKKAVVSMW-WRWORJQWSA-N,"InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1",CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12,C11H16O3,,196.109944372,XEVQXKKKAVVSMW,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,2,9.246826648712158 2585,3005,-1,,,,0.3830322,ISDB,ZTTWSILEGFVQPN-CQALACEOSA-N,"InChI=1S/C31H48O/c1-19(2)31-16-11-20(3)21(4)27(31)24-9-10-26-28(6)14-13-25(32)22(5)23(28)12-15-30(26,8)29(24,7)17-18-31/h9,20-21,23,25-27,32H,1,5,10-18H2,2-4,6-8H3/t20-,21+,23+,25+,26-,27+,28+,29-,30-,31-/m1/s1",C=C1[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=C)C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,C31H48O,,436.370516156,ZTTWSILEGFVQPN,Terpenoids,Triterpenoids,Ursane and Taraxastane triterpenoids,Alstonia scholaris,749453.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Apocynaceae'],['Alstonieae'],['Alstonia'],['Alstonia scholaris'],4,0,5.532128810882568 2586,3003,366,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2587,3002,-1,,,,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_2MHNH3,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2588,3002,-1,,,,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_2MHNH3,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2589,3001,-1,,,,0.5866365,ISDB,,,,,,,NHBRVTKHMMOYTG,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.346545934677124 2590,2998,-1,,,,0.0,MS1_match,GIQLHVXLWDFBDW-UHFFFAOYSA-N,"InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-14-8-12-10(5-13(14)28-20)3-4-18(22)27-12/h3-8,17,20-21,23H,9H2,1-2H3",COc1cc(C2Oc3cc4ccc(=O)oc4cc3OC2CO)cc(OC)c1O,C20H18O8,pos_1_1sodium,386.100167536,GIQLHVXLWDFBDW,Shikimates and Phenylpropanoids,Coumarins,Coumarinolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2591,2996,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,8.951191306114197 2592,2996,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,8.951191306114197 2593,2996,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,8.951191306114197 2594,2996,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,8.951191306114197 2595,2996,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,2,8.951191306114197 2596,2995,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.28603056,ISDB,ZPIDQCCSHHXKMD-JBOUQQADSA-N,"InChI=1S/C41H75NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h22,25-28,33-39,41,43-48H,4-21,23-24,29-31H2,1-3H3,(H,42,49)/b26-22+,28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1",CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCC,C41H75NO9,,725.54418298,ZPIDQCCSHHXKMD,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Phallusia fumigata,1079543.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Ascidiidae'],['Unknown'],['Phallusia'],['Phallusia fumigata'],2,1,3.6441222429275513 2597,2991,-1,,,,0.0,MS1_match,QVPPGYBSJQCGTN-UHFFFAOYSA-N,"InChI=1S/C17H14O3/c18-13-7-9-15-16(19)11-14(20-17(15)10-13)8-6-12-4-2-1-3-5-12/h1-5,7,9-11,18H,6,8H2",O=c1cc(CCc2ccccc2)oc2cc(O)ccc12,C17H14O3,pos_1_1proton1dmso,266.094294308,QVPPGYBSJQCGTN,Polyketides,Chromanes,Chromones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2598,2990,281,Shikimates and Phenylpropanoids,Steroids,Cinnamic acids and derivatives,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2599,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Heliotropium lasiocarpum,805469.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Boraginales'],['Heliotropiaceae'],['Unknown'],['Heliotropium'],['Heliotropium lasiocarpum'],4,0,6.560338020324707 2600,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Rostrinucula dependens,284543.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Pogostemoneae'],['Rostrinucula'],['Rostrinucula dependens'],4,0,6.560338020324707 2601,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Cinnamomum parthenoxylon,129758.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Cinnamomum'],['Cinnamomum parthenoxylon'],4,0,6.560338020324707 2602,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],4,0,6.560338020324707 2603,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],4,0,6.560338020324707 2604,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper philippinum,290828.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nudibaccatum'],4,0,6.560338020324707 2605,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper kwashoense,6030948.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper kwashoense'],4,0,6.560338020324707 2606,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],4,0,6.560338020324707 2607,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Achillea grandifolia,245232.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Achillea'],['Achillea grandifolia'],4,0,6.560338020324707 2608,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],4,0,6.560338020324707 2609,2985,602,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_minus1proton1magnesium,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2610,2985,602,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_minus1proton1magnesium,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2611,2985,602,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_minus1proton1magnesium,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2612,2985,602,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_minus1proton1magnesium,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2613,2983,397,Terpenoids,Steroids,Cholestane steroids,0.22190508,ISDB,HJIKODJJEORHMZ-NNPZUXBVSA-N,"InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C29H50O6,,494.36073932,HJIKODJJEORHMZ,Terpenoids,Steroids,Ergostane steroids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,2,5.887620329856873 2614,2983,397,Terpenoids,Steroids,Cholestane steroids,0.22190508,ISDB,HJIKODJJEORHMZ-JUYUDSHZSA-N,"InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16?,17?,18-,19?,20+,21-,22+,23?,24?,25?,26?,28-,29-/m1/s1",CCC(C(C)C)C(O)C(O)C(C)C1CC[C@H]2[C@H]3COC(=O)[C@@H]4CC(O)C(O)C[C@]4(C)[C@@H]3CC[C@]12C,C29H50O6,,494.36073932,HJIKODJJEORHMZ,Terpenoids,Steroids,Ergostane steroids,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,2,5.887620329856873 2615,2981,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.2877847,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,1,5.651138782501221 2616,2980,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,MWKFXSUHUHTGQN-UHFFFAOYSA-N,"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3",CCCCCCCCCCO,C10H22O,pos_2MHCH3CN,158.167065324,MWKFXSUHUHTGQN,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2617,2979,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,IXODJGLAVBPVSW-UHFFFAOYSA-N,"InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,26,27)",CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1,C25H43NO,pos_1_minus1proton2sodium,373.334464996,IXODJGLAVBPVSW,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 2618,2978,-1,,,,0.0,MS1_match,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,pos_1_1proton2acetonitrile,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2619,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2620,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2621,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2622,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 2623,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-UCVXFZOQSA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2624,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-UCVXFZOQSA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2625,2975,-1,,,,0.5820106,ISDB,SNIUTNKNNXNVFA-UHFFFAOYSA-N,"InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H2,21,22)",CCCCCCCCCCCCCCCC=CC=CC(N)=O,C20H37NO,,307.287514804,SNIUTNKNNXNVFA,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,3.328042507171631 2626,2974,218,Terpenoids,Triterpenoids,Limonoids,0.42152834,ISDB,WJANVVGCUPXSCW-OYKVYJKRSA-N,"InChI=1S/C26H30O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,17-20,27,30H,7-8,10H2,1-4H3/t12?,13?,14?,17-,18+,19?,20-,23+,24?,25?,26+/m1/s1",CC1(C)OC2CC(=O)OCC23C2CC(O)C4(C)C(c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@@H](O)C(=O)[C@H]13,C26H30O10,,502.1838971599998,WJANVVGCUPXSCW,Terpenoids,Triterpenoids,Limonoids,Tetradium glabrifolium,164592.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Tetradium'],['Tetradium glabrifolium'],4,3,7.186113357543945 2627,2974,218,Terpenoids,Triterpenoids,Limonoids,0.42152834,ISDB,WJANVVGCUPXSCW-OYKVYJKRSA-N,"InChI=1S/C26H30O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,17-20,27,30H,7-8,10H2,1-4H3/t12?,13?,14?,17-,18+,19?,20-,23+,24?,25?,26+/m1/s1",CC1(C)OC2CC(=O)OCC23C2CC(O)C4(C)C(c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@@H](O)C(=O)[C@H]13,C26H30O10,,502.1838971599998,WJANVVGCUPXSCW,Terpenoids,Triterpenoids,Limonoids,Euodia rutaecarpa,976536.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Tetradium'],['Tetradium ruticarpum'],4,3,7.186113357543945 2628,2972,-1,,,,0.0,MS1_match,DXNCZXXFRKPEPY-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCCCCC(=O)O,C13H24O4,pos_1_1proton1ethylamine,244.167459248,DXNCZXXFRKPEPY,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2629,2970,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_2_2proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2630,2970,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_2_2proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2631,2970,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_2_2proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 2632,2970,-1,,,,0.0,MS1_match,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,pos_2_2proton2acetonitrile,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2633,2970,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2634,2970,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2635,2970,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2636,2970,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2637,2968,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7096328,ISDB,YAMUFBLWGFFICM-PTGWMXDISA-N,"InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1",CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H52NO7P,,521.348139634,YAMUFBLWGFFICM,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,5.338531255722046 2638,2967,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1ethylamine,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2639,2967,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1ethylamine,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 2640,2966,-1,,,,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1proton1methanol,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2641,2965,99,Carbohydrates,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,XEHLLUQVSRLWMH-MZYWCHDMSA-N,"InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11+,12+,13-,16+/m0/s1",CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H23N5O5,pos_1_1proton1isopropanol,365.169918836,XEHLLUQVSRLWMH,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2642,2964,-1,,,,0.0,MS1_match,IOHGFLXNNQOTLM-NZDROTGBSA-N,"InChI=1S/C22H24O9/c1-29-17-10-13(15(25)8-4-12-2-6-14(24)7-3-12)5-9-16(17)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-10,18-24,26-28H,11H2,1H3/b8-4+/t18-,19-,20+,21-,22-/m1/s1",COc1cc(C(=O)/C=C/c2ccc(O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C22H24O9,pos_1_1sodium,432.14203234799993,IOHGFLXNNQOTLM,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2643,2963,-1,,,,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_2MHNH3,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2644,2963,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-LURJTMIESA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@](O)(CCO)CC(=O)O,C6H12O4,pos_2MHCH3CN,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2645,2963,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(O)(CCO)CC(=O)O,C6H12O4,pos_2MHCH3CN,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2646,2963,-1,,,,0.0,MS1_match,JWFRNGYBHLBCMB-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3",CC(O)C(O)C(O)CC=O,C6H12O4,pos_2MHCH3CN,148.073558864,JWFRNGYBHLBCMB,Carbohydrates,Saccharides,Monosaccharides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0 2647,2961,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,AXDNONFPXLVMOY-UHFFFAOYSA-N,"InChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3",CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC,C19H30O3,pos_1_1proton1ethylamine,306.21949482,AXDNONFPXLVMOY,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2648,2960,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,WZNJWVWKTVETCG-YFKPBYRVSA-N,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,C8H10N2O4,pos_2MHNH3,198.0640568,WZNJWVWKTVETCG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2649,2958,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ammonium,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2650,2958,-1,,,,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1acetonitrile,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2651,2956,199,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5929537,ISDB,DBHKHNGBVGWQJE-USWSLJGRSA-N,"InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C23H44NO7P,,477.285539378,DBHKHNGBVGWQJE,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,7.871814727783203 2652,2955,-1,,,,0.35769552,ISDB,,,,,,,YWKXGZMBSICNNL,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.4307820796966553 2653,2954,-1,,,,0.0,MS1_match,PBUKNNGDHZLXKG-RTGJMWHTSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7-,8-,9-,11-,12-/m0/s1",C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,C12H18O10,pos_1_1proton1ammonium,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2654,2954,-1,,,,0.0,MS1_match,PBUKNNGDHZLXKG-VGTJAOMCSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11-,12+/m0/s1",C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,C12H18O10,pos_1_1proton1ammonium,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 2655,2953,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1ammonium,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2656,2951,-1,,,,0.0,MS1_match,KPWVOGVVWHEBEG-UHFFFAOYSA-N,"InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3",CS(=O)(=O)CCCCCCCCCN,C10H23NO2S,pos_2MH,221.144949976,KPWVOGVVWHEBEG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 2657,2950,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,SGRRPSBKBJVKJE-UHFFFAOYSA-N,"InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3",COc1cc(C2Oc3c(OC)cc(C=CCO)cc3C2CO)cc(OC)c1O,C21H24O7,pos_1_1proton1methanol,388.1522031079999,SGRRPSBKBJVKJE,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2658,2950,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,SGRRPSBKBJVKJE-UHFFFAOYSA-N,"InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3",COc1cc(C2Oc3c(OC)cc(C=CCO)cc3C2CO)cc(OC)c1O,C21H24O7,pos_1_1proton1methanol,388.1522031079999,SGRRPSBKBJVKJE,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2659,2950,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,VJOBNGRIBLNUKN-ITZZLVQVSA-N,"InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1",COc1cc([C@H]2OC[C@@H]3C(c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O,C21H24O7,pos_1_1proton1methanol,388.1522031079999,VJOBNGRIBLNUKN,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2660,2950,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,VJOBNGRIBLNUKN-ITZZLVQVSA-N,"InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1",COc1cc([C@H]2OC[C@@H]3C(c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O,C21H24O7,pos_1_1proton1methanol,388.1522031079999,VJOBNGRIBLNUKN,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2661,2948,-1,,,,0.0,MS1_match,PUEDDPCUCPRQNY-ZYUZMQFOSA-O,"InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1",O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,C11H14NO6+,pos_1_1proton1isopropanol,256.08156358809003,PUEDDPCUCPRQNY,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2662,2948,-1,,,,0.0,MS1_match,GOZCEKPKECLKNO-RKQHYHRCSA-N,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H18O7,pos_1_1proton1ammonium,298.105252916,GOZCEKPKECLKNO,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2663,2948,-1,,,,0.0,MS1_match,DILDHNKDVHLEQB-XSSYPUMDSA-N,"InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1",C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,C18H24O3,pos_2MFe,288.172544628,DILDHNKDVHLEQB,Terpenoids,Steroids,Estrane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2664,2948,-1,,,,0.0,MS1_match,PROQIPRRNZUXQM-ZXXIGWHRSA-N,"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,C18H24O3,pos_2MFe,288.172544628,PROQIPRRNZUXQM,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2665,2947,185,Fatty acids,Fatty Acids and Conjugates,N-acyl amines,0.0,MS1_match,CBYQHFBHSMAGBU-UHFFFAOYSA-N,"InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)",CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C22H37NO,pos_1_minus1proton2sodium,331.287514804,CBYQHFBHSMAGBU,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 2666,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2667,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 2668,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2669,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2670,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2671,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 2672,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 2673,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2674,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2675,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 2676,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 2677,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 2678,2944,-1,,,,0.0,MS1_match,FVMVDYHTVNKQIF-UHFFFAOYSA-N,"InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3",COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O,C20H20O8,pos_2_2proton,388.1158176,FVMVDYHTVNKQIF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2679,2944,-1,,,,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton1methanol,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2680,2941,15,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.56027687,ISDB,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,9.74110746383667 2681,2940,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1isopropanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 2682,2940,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1proton1isopropanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2683,2940,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1isopropanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2684,2938,-1,,,,0.0,MS1_match,HRAXJWRHSUTMCS-UHFFFAOYSA-N,"InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3",C=CCc1cc(OC)c(OC)c(OC)c1OC,C13H18O4,pos_1_1proton2acetonitrile,238.120509056,HRAXJWRHSUTMCS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2685,2937,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1sodium,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2686,2935,4,Amino acids and Peptides,Small peptides,Aminoacids,0.53794557,ISDB,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.151782274246216 2687,2932,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GYYOKOIBHIWNHE-UHFFFAOYSA-N,"InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",CSCCCCCCCC(N)C(=O)O,C10H21NO2S,pos_1_1proton,219.129299912,GYYOKOIBHIWNHE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2688,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-YIYNPQHWSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 2689,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-ONEGZZNKSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2690,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-WGLWSTOQSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1",COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 2691,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-YIYNPQHWSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 2692,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-ONEGZZNKSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2693,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-WGLWSTOQSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1",COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 2694,2931,-1,,,,0.0,MS1_match,QPTMXJUPAZKGLJ-AARAPKBOSA-N,"InChI=1S/C20H24O7/c1-26-17-10-13(4-3-9-21)5-7-15(17)20(25,12-22)19(24)14-6-8-16(23)18(11-14)27-2/h3-8,10-11,19,21-25H,9,12H2,1-2H3/b4-3+/t19?,20-/m0/s1",COc1cc(C(O)[C@](O)(CO)c2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,QPTMXJUPAZKGLJ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 2695,2931,-1,,,,0.0,MS1_match,MWQRAOGWLXTMIC-AFHBHXEDSA-N,"InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,MWQRAOGWLXTMIC,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 2696,2931,-1,,,,0.0,MS1_match,MWQRAOGWLXTMIC-AFHBHXEDSA-N,"InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,MWQRAOGWLXTMIC,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 2697,2931,-1,,,,0.0,MS1_match,XNMLTBUWDJZKPW-UHFFFAOYSA-N,"InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3",COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2(O)CO)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,XNMLTBUWDJZKPW,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 2698,2931,-1,,,,0.0,MS1_match,XNMLTBUWDJZKPW-UHFFFAOYSA-N,"InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3",COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2(O)CO)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,XNMLTBUWDJZKPW,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 2699,2930,119,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ILEDWLMCKZNDJK-UHFFFAOYSA-N,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",O=c1ccc2cc(O)c(O)cc2o1,C9H6O4,pos_1_1proton,178.026608672,ILEDWLMCKZNDJK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2700,2928,17,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7936825,ISDB,NYFGVUCTLCDUFF-SKCDSABHSA-N,"InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30-5)23-31-21-24(27)22-33-34(28,29)32-20-19-26(2,3)4/h16-17,24-25,27H,6-15,18-23H2,1-5H3/t24-,25?/m0/s1",CCCCCCCCCCCC=CCC(COC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C)OC,C25H52NO7P,,509.348139634,NYFGVUCTLCDUFF,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Spirastrella abata,2839199.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Clionaida'],['Spirastrellidae'],['Unknown'],['Spirastrella'],['Spirastrella abata'],2,3,6.674730062484741 2701,2927,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1isopropanol,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 2702,2927,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1isopropanol,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2703,2926,88,Polyketides,Phloroglucinols,Acyl phloroglucinols,0.47961703,ISDB,ITFCUIPADMFOMI-CNAIPYSRSA-N,"InChI=1S/C20H28O8/c1-6-9(2)20(26)19(5,17(24)25)14-12(28-20)8-18(4)13(21)7-11(27-18)10(3)15(22)16(14)23/h7,9,12,14-16,22-23,26H,3,6,8H2,1-2,4-5H3,(H,24,25)/t9-,12+,14+,15+,16+,18+,19-,20-/m1/s1",C=C1C2=CC(=O)[C@](C)(C[C@@H]3O[C@](O)([C@H](C)CC)[C@@](C)(C(=O)O)[C@@H]3[C@H](O)[C@H]1O)O2,C20H28O8,,396.178417856,ITFCUIPADMFOMI,Polyketides,Meroterpenoids,,Eremanthus arboreus,5794931.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Vernonieae'],['Eremanthus'],['Eremanthus arboreus'],4,1,6.418468117713928 2704,2925,-1,,,,0.0,MS1_match,HWMGTNOVUDIKRE-UWVGGRQHSA-N,"InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C13H16N2O5,pos_1_minus1proton1magnesium,280.105921612,HWMGTNOVUDIKRE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2705,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1sodium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2706,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1sodium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2707,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2708,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2709,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1sodium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2710,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1sodium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2711,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2712,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2713,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2714,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2715,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2716,2924,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2717,2923,120,Alkaloids,Naphthalenes,Naphthalenones,0.0,MS1_match,FGCBPQOUONXDAL-OVHRRVLLSA-N,"InChI=1S/C11H20O6S/c12-4-7-8(13)9(14)10(15)11(17-7)16-6-2-1-3-18-5-6/h6-15H,1-5H2/t6-,7+,8+,9-,10+,11+/m0/s1",OC[C@H]1O[C@@H](O[C@H]2CCCSC2)[C@H](O)[C@@H](O)[C@@H]1O,C11H20O6S,pos_1_1proton1ethylamine,280.09805936,FGCBPQOUONXDAL,Alkaloids,,,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,1,6.5 2718,2921,-1,,,,0.0,MS1_match,HOMYIYLRRDTKAA-UHFFFAOYSA-N,"InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)",CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,C40H75NO9,pos_1_1proton1isopropanol,713.54418298,HOMYIYLRRDTKAA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2719,2920,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2720,2918,-1,,,,0.0,MS1_match,UQCOPGRRWQCCFR-BFMVXSJESA-N,"InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-13(22)8-12(14)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1",O=C(OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,C20H22O9,pos_1_minus1proton2sodium,406.1263822839998,UQCOPGRRWQCCFR,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 2721,2918,-1,,,,0.0,MS1_match,XRKODJJSPSPDGM-UMMCILCDSA-N,"InChI=1S/C10H11N6O9P/c11-9-13-6-3(7(18)14-9)12-10(16(19)20)15(6)8-4(17)5-2(24-8)1-23-26(21,22)25-5/h2,4-5,8,17H,1H2,(H,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1",N=c1nc(O)c2nc([N+](=O)[O-])n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,C10H11N6O9P,pos_1_1proton1isopropanol,390.032512562,XRKODJJSPSPDGM,Alkaloids,Pseudoalkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2722,2916,-1,,,,0.7441642,ISDB,DZTHIGRZJZPRDV-UHFFFAOYSA-N,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)",CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,C13H14N2O3,,246.100442308,DZTHIGRZJZPRDV,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.976656913757324 2723,2915,-1,,,,0.0,MS1_match,WTTJVINHCBCLGX-NQLNTKRDSA-N,"InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,C19H34O2,pos_2_1magnesium,294.255880328,WTTJVINHCBCLGX,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 2724,2914,-1,,,,0.0,MS1_match,CSWLXNNNLVVXKD-ZIBVGKFXSA-N,"InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1",C[C@@]1(CC(=O)O)C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@H]1CCC(=O)O,C42H48N4O16,pos_1_1proton,864.306531456,CSWLXNNNLVVXKD,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2725,2908,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1potassium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2726,2908,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1potassium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2727,2908,-1,,,,0.0,MS1_match,ZOWGLPBEORHEPX-WBMJQRKESA-N,"InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1",COc1cc([C@@H]2Oc3c(O)cc(C=O)cc3[C@H]2CO)ccc1O,C17H16O6,pos_1_1sodium,316.094688232,ZOWGLPBEORHEPX,Shikimates and Phenylpropanoids,Lignans,Minor lignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 2728,2906,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2729,2906,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 2730,2906,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2731,2906,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 2732,2906,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1sodium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2733,2906,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2734,2906,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 2735,2906,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1sodium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2736,2905,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.57872105,ISDB,WQUFOQOJRNRZNB-JVSIQZEQSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,10-11,15-16,18H,1,4-9,12-14,17H2,2H3/b11-10-/t15-,16+/m0/s1",C=CCCCCCC/C=C\CCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,WQUFOQOJRNRZNB,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,4.814884185791016 2737,2904,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 2738,2904,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2739,2904,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2740,2903,-1,,,,0.4823503,ISDB,OAYBZGPDRAMDNF-UHFFFAOYSA-N,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8H,4,6H2,1-3H3",CC1CC=C(C(C)C)C(=O)C1,C10H16O,,152.120115132,OAYBZGPDRAMDNF,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,7.929401159286499 2741,2902,-1,,,,0.4838709,ISDB,NXAZUISXFULFFN-RZTVOSEPSA-N,"InChI=1S/C24H42O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,5,7,19,21-25,28-30H,3-4,6,8-18H2,(H,26,27)/b2-1-,7-5-/t19-,21-,22+,23-,24?/m1/s1",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C24H42O8,,458.287968304,NXAZUISXFULFFN,,,,Pergularia tomentosa,706034.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Apocynaceae'],['Asclepiadeae'],['Pergularia'],['Pergularia tomentosa'],4,0,5.9354835748672485 2742,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2743,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2744,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2745,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2746,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-UHFFFAOYSA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)",CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.154268772,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2747,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2748,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2749,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2750,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2751,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-UHFFFAOYSA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)",CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.154268772,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2752,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2753,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 2754,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2755,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2756,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 2757,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 2758,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 2759,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 2760,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 2761,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 2762,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 2763,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 2764,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 2765,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,3,7.5 2766,2899,387,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,AAKKARXDZDUXHU-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-9-6-7(3-4-10(13)16-2)5-8(12)11(9)14/h3-6,12,14H,1-2H3",COC(=O)C=Cc1cc(O)c(O)c(OC)c1,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,AAKKARXDZDUXHU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 2767,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,3,4.84011435508728 2768,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Rhizoclonium hieroglyphicum,871596.0,['Eukaryota'],['Archaeplastida'],['Chlorophyta'],['Ulvophyceae'],['Cladophorales'],['Cladophoraceae'],['Unknown'],['Rhizoclonium'],['Rhizoclonium hieroglyphicum'],1,3,4.84011435508728 2769,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Beauveria bassiana,859705.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Cordycipitaceae'],['Unknown'],['Beauveria'],['Beauveria bassiana'],1,3,4.84011435508728 2770,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Equisetum telmateia,93158.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Polypodiopsida'],['Equisetales'],['Equisetaceae'],['Unknown'],['Equisetum'],['Equisetum telmateia'],1,3,4.84011435508728 2771,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Asparagus officinalis,748359.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Asparagus'],['Asparagus officinalis'],1,3,4.84011435508728 2772,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Annona glabra,209798.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona glabra'],1,3,4.84011435508728 2773,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Cannabis sativa,84004.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Cannabaceae'],['Unknown'],['Cannabis'],['Cannabis sativa'],1,3,4.84011435508728 2774,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],1,3,4.84011435508728 2775,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,4.84011435508728 2776,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,3,4.84011435508728 2777,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],1,3,4.84011435508728 2778,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],1,3,4.84011435508728 2779,2897,128,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Pseudo-nitzschia multistriata,252626.0,['Eukaryota'],['Unknown'],['Bacillariophyta'],['Bacillariophyceae'],['Unknown'],['Unknown'],['Unknown'],['Pseudo-nitzschia'],['Pseudo-nitzschia multistriata'],1,3,4.84011435508728 2780,2896,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.6781968,ISDB,,,,,,,NEGQHKSYEYVFTD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.71278715133667 2781,2895,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_2MK,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2782,2895,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_2MK,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2783,2895,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_2MK,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2784,2895,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_2MK,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2785,2894,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2786,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 2787,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 2788,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2789,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2790,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 2791,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 2792,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 2793,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2794,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 2795,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 2796,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2797,2893,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 2798,2892,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.28039366,ISDB,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,8.621574640274048 2799,2892,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.28039366,ISDB,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.621574640274048 2800,2891,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2801,2891,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,2,7.0 2802,2891,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2803,2891,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 2804,2890,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1proton,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2805,2889,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 2806,2889,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 2807,2889,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 2808,2889,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2809,2889,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 2810,2889,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 2811,2889,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2812,2889,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 2813,2887,-1,,,,0.0,MS1_match,JUUBCHWRXWPFFH-UHFFFAOYSA-N,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",OCCc1ccc(O)c(O)c1,C8H10O3,pos_1_1proton1ethylamine,154.06299418,JUUBCHWRXWPFFH,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2814,2887,-1,,,,0.0,MS1_match,MWOMNLDJNQWJMK-UHFFFAOYSA-N,"InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",COc1cc(CCCO)ccc1O,C10H14O3,pos_1_1proton1ammonium,182.094294308,MWOMNLDJNQWJMK,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2815,2885,459,Carbohydrates,Flavonoids,Dihydroflavonols,0.0,MS1_match,JWYULKXTGMJKKM-JKSUJKDBSA-N,"InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1",COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O,C16H14O7,pos_1_1proton1methanol,318.073952788,JWYULKXTGMJKKM,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 2816,2882,-1,,,,0.0,MS1_match,FVMVDYHTVNKQIF-UHFFFAOYSA-N,"InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3",COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O,C20H20O8,pos_1_minus1proton1magnesium,388.1158176,FVMVDYHTVNKQIF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2817,2880,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.82648885,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.805955410003662 2818,2880,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.82648885,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.805955410003662 2819,2879,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PBUKNNGDHZLXKG-RTGJMWHTSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7-,8-,9-,11-,12-/m0/s1",C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,C12H18O10,pos_1_1proton1isopropanol,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2820,2879,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PBUKNNGDHZLXKG-VGTJAOMCSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11-,12+/m0/s1",C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,C12H18O10,pos_1_1proton1isopropanol,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 2821,2879,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,MANZLILEKNHHAP-UHFFFAOYSA-N,"InChI=1S/C36H54O15/c1-33-6-3-22-23(36(33,46)9-5-21(33)18-10-27(41)48-15-18)4-8-35(45)12-19(2-7-34(22,35)17-39)49-20-11-24(40)31(26(14-38)47-16-20)51-32-30(44)29(43)28(42)25(13-37)50-32/h10,17,19-26,28-32,37-38,40,42-46H,2-9,11-16H2,1H3",CC12CCC3C(CCC4(O)CC(OC5COC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1,C36H54O15,pos_2_1calcium,726.346271028,MANZLILEKNHHAP,Terpenoids,Steroids,Cardenolides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0 2822,2876,-1,,,,0.6576899,ISDB,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,8.630759716033936 2823,2876,-1,,,,0.6576899,ISDB,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.630759716033936 2824,2875,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton1ethylamine,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 2825,2872,113,Alkaloids,Fatty acyls,Hydrocarbons,0.4426743,ISDB,GMTGCIAJHZEUNB-UHFFFAOYSA-N,"InChI=1S/C14H17N/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15-13/h5-7,9-11H,2-4,8H2,1H3",CCCCCc1ccc2ccccc2n1,C14H17N,,199.136099544,GMTGCIAJHZEUNB,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Angostura bracteata,348243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Angostura'],['Angostura bracteata'],4,1,6.270697236061096 2826,2872,113,Alkaloids,Fatty acyls,Hydrocarbons,0.4426743,ISDB,GMTGCIAJHZEUNB-UHFFFAOYSA-N,"InChI=1S/C14H17N/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15-13/h5-7,9-11H,2-4,8H2,1H3",CCCCCc1ccc2ccccc2n1,C14H17N,,199.136099544,GMTGCIAJHZEUNB,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Angostura longiflora,6125790.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Angostura'],['Angostura longiflora'],4,1,6.270697236061096 2827,2868,33,Amino acids and Peptides,Small peptides,Aminoacids,0.4427718,ISDB,JANONUPBHGWOBP-QMMMGPOBSA-N,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1",N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O,C10H11NO4,,209.068807832,JANONUPBHGWOBP,Amino acids and Peptides,Small peptides,Aminoacids,Reseda luteola,359604.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Reseda'],['Reseda luteola'],5,3,8.271087169647217 2828,2868,33,Amino acids and Peptides,Small peptides,Aminoacids,0.4427718,ISDB,JANONUPBHGWOBP-QMMMGPOBSA-N,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1",N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O,C10H11NO4,,209.068807832,JANONUPBHGWOBP,Amino acids and Peptides,Small peptides,Aminoacids,Caylusea abyssinica,40012.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Caylusea'],['Caylusea abyssinica'],5,3,8.271087169647217 2829,2867,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ammonium,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2830,2867,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ammonium,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 2831,2867,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ammonium,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2832,2867,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ammonium,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 2833,2864,66,Terpenoids,Amino acid glycosides,Glucosinolates,0.21168563,ISDB,ZZMRRHANYHOIDL-ZAOJPUBHSA-N,"InChI=1S/C19H30O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-13,15-18,20-21,23-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)C1=O,C19H30O8,,386.19406792,ZZMRRHANYHOIDL,Terpenoids,Apocarotenoids,Megastigmanes,Staphylea bumalda,280397.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Crossosomatales'],['Staphyleaceae'],['Unknown'],['Staphylea'],['Staphylea bumalda'],4,1,5.346742510795593 2834,2863,-1,,,,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1proton1isopropanol,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2835,2863,-1,,,,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1proton1isopropanol,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2836,2863,-1,,,,0.0,MS1_match,NPGNOVNWUSPMDP-HLLBOEOZSA-N,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1",CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,C21H33N3O5S,pos_2_2proton3acetonitrile,439.214092156,NPGNOVNWUSPMDP,Amino acids and Peptides,β-lactams,Penicillins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2837,2860,51,Fatty acids,Fatty amides,N-acyl amines,0.7532329,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.51293158531189 2838,2858,133,Alkaloids,Ornithine alkaloids,Polyamines,0.7766933,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,9.606773138046265 2839,2858,133,Alkaloids,Ornithine alkaloids,Polyamines,0.7766933,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Galleria mellonella,952256.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Pyralidae'],['Unknown'],['Galleria'],['Galleria mellonella'],5,3,9.606773138046265 2840,2854,-1,,,,0.0,MS1_match,KPWVOGVVWHEBEG-UHFFFAOYSA-N,"InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3",CS(=O)(=O)CCCCCCCCCN,C10H23NO2S,pos_1_1proton1acetonitrile,221.144949976,KPWVOGVVWHEBEG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 2841,2854,-1,,,,0.0,MS1_match,AUWQPTCUIRSWGE-UHFFFAOYSA-N,"InChI=1S/C12H26N2O2S/c1-11(2)14-12(15)13-9-7-5-4-6-8-10-17(3)16/h11H,4-10H2,1-3H3,(H2,13,14,15)",CC(C)NC(=O)NCCCCCCC[S+](C)[O-],C12H26N2O2S,pos_1_1proton,262.171499072,AUWQPTCUIRSWGE,Alkaloids,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 2842,2852,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1sodium,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2843,2851,-1,,,,0.0,MS1_match,UMZFQCHAQFPSIV-QJLVSEQISA-N,"InChI=1S/C23H24O9/c1-31-13-4-2-10(3-5-13)11-6-12-8-15(26)18(20(28)17(12)14(25)7-11)23-22(30)21(29)19(27)16(9-24)32-23/h2-5,7-8,16,19,21-24,26-30H,6,9H2,1H3/t16-,19-,21+,22-,23+/m1/s1",COc1ccc(C2=CC(=O)c3c(cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)C2)cc1,C23H24O9,pos_1_1sodium,444.142032348,UMZFQCHAQFPSIV,Polyketides,Polycyclic aromatic polyketides,Anthraquinones and anthrones,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0 2844,2849,531,Alkaloids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,PWAKELUEEHWVFQ-LBPRGKRZSA-N,"InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)/t12-/m0/s1",CSCCCCCCC[C@](O)(CC(=O)O)C(=O)O,C12H22O5S,pos_1_1proton1acetonitrile,278.118794804,PWAKELUEEHWVFQ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2845,2847,113,Alkaloids,Fatty acyls,Hydrocarbons,0.39151573,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.566062927246094 2846,2847,113,Alkaloids,Fatty acyls,Hydrocarbons,0.39151573,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.566062927246094 2847,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-CNVLMCTBSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36+,37+,38-,39-,40+,42+/m0/s1",CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.575483108,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Psychotria correae,271481.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Psychotrieae'],['Psychotria'],['Psychotria correae'],4,0,4.873617947101593 2848,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-RROCYFHJSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36?,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Arisaema amurense,727020.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Arisaemateae'],['Arisaema'],['Arisaema amurense'],4,0,4.873617947101593 2849,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Pontederia africana,7586470.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Pontederia'],['Pontederia africana'],4,0,4.873617947101593 2850,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Monochoria africana,3945887.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Monochoria'],['Monochoria africana'],4,0,4.873617947101593 2851,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Monochoria vaginalis,775192.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Monochoria'],['Monochoria vaginalis'],4,0,4.873617947101593 2852,2843,113,Alkaloids,Fatty acyls,Hydrocarbons,0.6269325,ISDB,,,,,,,ZCOMDMLFHXSIDE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.507730007171631 2853,2842,351,Terpenoids,Triterpenoids,Cycloartane triterpenoids,0.20418206,ISDB,ONVBEKYLAHOXOC-FKBWSEEPSA-N,"InChI=1S/C34H51NO4/c1-7-8-18-35-28(37)13-15-34-21-33(34)17-16-31(5)25(23(3)11-9-10-22(2)20-36)12-14-32(31,6)27(33)19-26-29(34)24(4)30(38)39-26/h10,20,23,25-27,29H,4,7-9,11-19,21H2,1-3,5-6H3,(H,35,37)/b22-10+/t23-,25-,26-,27+,29-,31-,32+,33+,34-/m1/s1",C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC/C=C(\C)C=O)CC[C@@]35C)C[C@]4(CCC(=O)NCCCC)[C@H]12,C34H51NO4,,537.381809112,ONVBEKYLAHOXOC,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Gardenia,840077.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Gardenieae'],['Gardenia'],['Unknown'],4,3,6.316728234291077 2854,2842,351,Terpenoids,Triterpenoids,Cycloartane triterpenoids,0.20418206,ISDB,ONVBEKYLAHOXOC-FKBWSEEPSA-N,"InChI=1S/C34H51NO4/c1-7-8-18-35-28(37)13-15-34-21-33(34)17-16-31(5)25(23(3)11-9-10-22(2)20-36)12-14-32(31,6)27(33)19-26-29(34)24(4)30(38)39-26/h10,20,23,25-27,29H,4,7-9,11-19,21H2,1-3,5-6H3,(H,35,37)/b22-10+/t23-,25-,26-,27+,29-,31-,32+,33+,34-/m1/s1",C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC/C=C(\C)C=O)CC[C@@]35C)C[C@]4(CCC(=O)NCCCC)[C@H]12,C34H51NO4,,537.381809112,ONVBEKYLAHOXOC,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Calycanthus,930002.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Calycanthaceae'],['Unknown'],['Calycanthus'],['Unknown'],4,3,6.316728234291077 2855,2841,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47360918,ISDB,ALHVSADYXQWYJH-UHFFFAOYSA-N,InChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H,O=Cc1cc2ccccc2c(=O)o1,C10H6O3,,174.031694052,ALHVSADYXQWYJH,Shikimates and Phenylpropanoids,Coumarins,Isocoumarins,Artemisia campestris,408655.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia campestris'],4,1,6.394436717033386 2856,2841,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47360918,ISDB,ALHVSADYXQWYJH-UHFFFAOYSA-N,InChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H,O=Cc1cc2ccccc2c(=O)o1,C10H6O3,,174.031694052,ALHVSADYXQWYJH,Shikimates and Phenylpropanoids,Coumarins,Isocoumarins,Artemisia dracunculus,1070795.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia dracunculus'],4,1,6.394436717033386 2857,2840,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.2815359,ISDB,PPUVIGSDWLRHCY-PSOPSSQASA-N,"InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,C15H20O5,,280.13107374,PPUVIGSDWLRHCY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Ambrosia tenuifolia,3899842.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Ambrosia'],['Ambrosia tenuifolia'],4,0,5.126143574714661 2858,2840,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.2815359,ISDB,PPUVIGSDWLRHCY-PSOPSSQASA-N,"InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,C15H20O5,,280.13107374,PPUVIGSDWLRHCY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Artemisia pontica,202636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia pontica'],4,0,5.126143574714661 2859,2840,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.2815359,ISDB,PPUVIGSDWLRHCY-PSOPSSQASA-N,"InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,C15H20O5,,280.13107374,PPUVIGSDWLRHCY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Artemisia tenuifolia,7596440.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia tenuifolia'],4,0,5.126143574714661 2860,2837,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,ILAITOFTZJRIFJ-WDSKDSINSA-N,"InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1",NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O,C10H15N3O5,pos_1_1potassium,257.10117058000003,ILAITOFTZJRIFJ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2861,2836,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.71841776,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,4.873671054840088 2862,2834,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton1ammonium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 2863,2834,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton1ammonium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 2864,2832,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.46361256,ISDB,RUZPYFCFWHFTJY-DEQVHDEQSA-N,"InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,13H,8-12H2,1-3H3,(H,15,16)/b5-4+,7-6-",C/C=C/C=C\CCCCC(=O)NCC(C)C,C14H25NO,,223.19361442,RUZPYFCFWHFTJY,Fatty acids,Fatty amides,N-acyl amines,Acmella ciliata,7604718.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Acmella'],['Acmella ciliata'],4,1,6.354450225830078 2865,2830,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.70909774,ISDB,SPJFYYJXNPEZDW-FTJOPAKQSA-N,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H50NO7P,,519.3324895699999,SPJFYYJXNPEZDW,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,8.336390972137451 2866,2830,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.70909774,ISDB,SPJFYYJXNPEZDW-FTJOPAKQSA-N,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H50NO7P,,519.3324895699999,SPJFYYJXNPEZDW,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.336390972137451 2867,2830,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.70909774,ISDB,SPJFYYJXNPEZDW-UHFFFAOYSA-N,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3",CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,C26H50NO7P,,519.3324895699999,SPJFYYJXNPEZDW,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.336390972137451 2868,2827,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MK,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2869,2827,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MK,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2870,2827,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MK,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2871,2826,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,TWVKGYNQQAUNRN-ACZMJKKPSA-N,"InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O,C9H18N2O4,pos_2MK,218.126657056,TWVKGYNQQAUNRN,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2872,2824,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2873,2824,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,3,7.5 2874,2824,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 2875,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Aquilegia formosa,883035.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Unknown'],['Aquilegia'],['Aquilegia formosa'],4,0,5.320469617843628 2876,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ceratocephalus testiculatus,7605587.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Spilanthes'],['Ceratocephalus testiculatus'],4,0,5.320469617843628 2877,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus japonicus,140131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus japonicus'],4,0,5.320469617843628 2878,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus sceleratus,747491.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus sceleratus'],4,0,5.320469617843628 2879,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Caltha palustris,387810.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Caltheae'],['Caltha'],['Caltha palustris'],4,0,5.320469617843628 2880,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Anemone multifida,896056.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Anemoneae'],['Anemone'],['Anemone multifida'],4,0,5.320469617843628 2881,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus acris,387818.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus acris'],4,0,5.320469617843628 2882,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Trollius laxus,693537.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Adonideae'],['Trollius'],['Trollius laxus'],4,0,5.320469617843628 2883,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Thalictrum occidentale,977706.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Unknown'],['Thalictrum'],['Thalictrum occidentale'],4,0,5.320469617843628 2884,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus pinguis,747500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus pinguis'],4,0,5.320469617843628 2885,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Actaea rubra,462245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Cimicifugeae'],['Actaea'],['Actaea rubra'],4,0,5.320469617843628 2886,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus uncinatus,749760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus uncinatus'],4,0,5.320469617843628 2887,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus inamoenus,645618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus inamoenus'],4,0,5.320469617843628 2888,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Halerpestes cymbalaria,744175.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Halerpestes'],['Halerpestes cymbalaria'],4,0,5.320469617843628 2889,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Clematis ligusticifolia,964063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Anemoneae'],['Clematis'],['Clematis ligusticifolia'],4,0,5.320469617843628 2890,2818,68,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MMVLVHFEKMGNDI-XXQLXNJGSA-N,"InChI=1S/C19H26O13/c20-5-9-11(22)13(24)15(26)18(30-9)29-8-3-1-7(2-4-8)17(28)32-19-16(27)14(25)12(23)10(6-21)31-19/h1-4,9-16,18-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,18-,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O13,pos_2_2proton2acetonitrile,462.1373408919998,MMVLVHFEKMGNDI,,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 2891,2817,-1,,,,0.0,MS1_match,SFJCKRJKEWLPTL-UHFFFAOYSA-N,"InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16)",NC(CC1C(=O)Nc2ccccc21)C(=O)O,C11H12N2O3,pos_2_2sodium,220.084792244,SFJCKRJKEWLPTL,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2892,2816,180,Fatty acids,Glycerolipids,Monoacylglycerols,0.7869727,ISDB,IEPGNWMPIFDNSD-UHFFFAOYSA-N,"InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3",CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO,C21H38O4,,354.277009696,IEPGNWMPIFDNSD,Fatty acids,Glycerolipids,Monoacylglycerols,Saussurea involucrata,485301.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Saussurea'],['Saussurea involucrata'],4,3,8.64789080619812 2893,2816,180,Fatty acids,Glycerolipids,Monoacylglycerols,0.7869727,ISDB,IEPGNWMPIFDNSD-UHFFFAOYSA-N,"InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3",CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO,C21H38O4,,354.277009696,IEPGNWMPIFDNSD,Fatty acids,Glycerolipids,Monoacylglycerols,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],4,3,8.64789080619812 2894,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2895,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2896,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton2acetonitrile,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 2897,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2898,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2899,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton2acetonitrile,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 2900,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2901,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2902,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton2acetonitrile,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 2903,2814,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.46276775,ISDB,,,,,,,LFRJFNZVYIDSLH,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8510710000991821 2904,2810,-1,,,,0.0,MS1_match,QHZLMUACJMDIAE-GOSISDBHSA-N,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C19H38O4,pos_1_1proton1acetonitrile,330.27700969599994,QHZLMUACJMDIAE,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2905,2810,-1,,,,0.0,MS1_match,QHZLMUACJMDIAE-GOSISDBHSA-N,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C19H38O4,pos_1_1proton1acetonitrile,330.27700969599994,QHZLMUACJMDIAE,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2906,2808,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.22458977,ISDB,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.398359060287476 2907,2804,-1,,,,0.4502899,ISDB,PNSJXUWAPPRSKA-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-3-4-9-5-6-11(10(13)7-9)14-8(2)12/h3,5-7,13H,1,4H2,2H3",C=CCc1ccc(OC(C)=O)c(O)c1,C11H12O3,,192.078644244,PNSJXUWAPPRSKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alpinia galanga,1063872.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Alpinia'],['Alpinia galanga'],4,0,5.801159620285034 2908,2803,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,pos_1_1proton1dmso,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 2909,2801,-1,,,,0.0,MS1_match,UASRYODFRYWBRC-UUOKFMHZSA-N,"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@H]43)c2[nH]1,C10H12N5O7P,pos_1_1proton1ethylamine,345.0474343539999,UASRYODFRYWBRC,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2910,2800,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,UHDGCWIWMRVCDJ-XVFCMESISA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,C9H13N3O5,pos_1_1sodium1acetonitrile,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2911,2800,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,UHDGCWIWMRVCDJ-PSQAKQOGSA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m0/s1",N=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1,C9H13N3O5,pos_1_1sodium1acetonitrile,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2912,2800,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,VHOLZZKNEBBHTH-YUMQZZPRSA-N,"InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H16N4O5,pos_1_1sodium,284.112069612,VHOLZZKNEBBHTH,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2913,2799,150,Amino acids and Peptides,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,WXNXCEHXYPACJF-ZETCQYMHSA-N,"InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1",CC(=O)N[C@@H](CC(C)C)C(=O)O,C8H15NO3,pos_1_1proton1acetonitrile,173.10519334,WXNXCEHXYPACJF,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2914,2798,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton1ammonium,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2915,2796,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,MBDOYVRWFFCFHM-SNAWJCMRSA-N,"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",CCC/C=C/C=O,C6H10O,pos_1_1proton1dmso,98.07316494,MBDOYVRWFFCFHM,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2916,2795,-1,,,,0.0,MS1_match,XZYIQKMSOAQJCG-UHFFFAOYSA-N,"InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)",C[S+]([O-])CCCCCCCCC(=O)O,C10H20O3S,pos_1_1proton1ethylamine,220.1133155,XZYIQKMSOAQJCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2917,2795,-1,,,,0.0,MS1_match,NBXNZQFZGOQQPE-MRVPVSSYSA-N,"InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m1/s1",CSCCCCCC[C@@H](N)C(=O)O,C9H19NO2S,pos_1_1proton1isopropanol,205.113649848,NBXNZQFZGOQQPE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2918,2795,-1,,,,0.0,MS1_match,XVGBKWQWYRNGDG-UHFFFAOYSA-N,"InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",CSCCCCCCCCC(N)C(=O)O,C11H23NO2S,pos_1_1proton1methanol,233.144949976,XVGBKWQWYRNGDG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2919,2793,-1,,,,0.0,MS1_match,KOWMJRJXZMEZLD-UHFFFAOYSA-N,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,C22H26O8,pos_2MMg,418.1627677919999,KOWMJRJXZMEZLD,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2920,2793,-1,,,,0.0,MS1_match,KOWMJRJXZMEZLD-UHFFFAOYSA-N,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,C22H26O8,pos_2MMg,418.1627677919999,KOWMJRJXZMEZLD,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2921,2793,-1,,,,0.0,MS1_match,KOWMJRJXZMEZLD-UHFFFAOYSA-N,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,C22H26O8,pos_2MMg,418.1627677919999,KOWMJRJXZMEZLD,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2922,2793,-1,,,,0.0,MS1_match,KOWMJRJXZMEZLD-UHFFFAOYSA-N,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,C22H26O8,pos_2MMg,418.1627677919999,KOWMJRJXZMEZLD,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2923,2792,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.23246005,ISDB,,,,,,,DYPPICYABYUFLB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.9298402070999146 2924,2791,61,Fatty acids,Sphingolipids,Sphingoid bases,0.64843386,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.093735456466675 2925,2790,49,Alkaloids,Lysine alkaloids,Dicarboxylic acids,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_2MFe,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2926,2788,-1,,,,0.35830116,ISDB,KCYRZEFVHDREPK-PVBUPMEXSA-N,"InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3/t29-,31-,32+,33+,34-,35-,36+/m1/s1",CCCCCCCCCC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CCCCCCCCCCCCC1=C[C@@H](C)OC1=O,C37H64O5,,588.475375148,KCYRZEFVHDREPK,Polyketides,Linear polyketides,Acetogenins,Uvaria chamae,340656.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Uvarieae'],['Uvaria'],['Uvaria chamae'],4,0,5.433204650878906 2927,2788,-1,,,,0.35830116,ISDB,KCYRZEFVHDREPK-RIFYHBPYSA-N,"InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3/t29-,31-,32-,33-,34-,35+,36-/m1/s1",CCCCCCCCCC[C@H]1O[C@@H]1CC[C@@H]1O[C@@H]1CC[C@H]1O[C@@H]1CCCCCCCCCCCCC1=C[C@@H](C)OC1=O,C37H64O5,,588.475375148,KCYRZEFVHDREPK,Polyketides,Linear polyketides,Acetogenins,Annona rensoniana,321538.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona rensoniana'],4,0,5.433204650878906 2928,2788,-1,,,,0.35830116,ISDB,KCYRZEFVHDREPK-UHFFFAOYSA-N,"InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3",CCCCCCCCCCC1OC1CCC1OC1CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O,C37H64O5,,588.475375148,KCYRZEFVHDREPK,Polyketides,Linear polyketides,Acetogenins,Annona reticulata,94924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona reticulata'],4,0,5.433204650878906 2929,2788,-1,,,,0.35830116,ISDB,KCYRZEFVHDREPK-RIFYHBPYSA-N,"InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3/t29-,31-,32-,33-,34-,35+,36-/m1/s1",CCCCCCCCCC[C@H]1O[C@@H]1CC[C@@H]1O[C@@H]1CC[C@H]1O[C@@H]1CCCCCCCCCCCCC1=C[C@@H](C)OC1=O,C37H64O5,,588.475375148,KCYRZEFVHDREPK,Polyketides,Linear polyketides,Acetogenins,Annona squamosa,915056.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona squamosa'],4,0,5.433204650878906 2930,2783,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_2MHCH3CN,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2931,2783,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_2MHCH3CN,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2932,2780,494,,,,0.3323798,ISDB,,,,,,,YASQSQYNAKRYLD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3295191526412964 2933,2779,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2934,2779,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 2935,2778,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.26196733,ISDB,FGIRFSQAJATKED-NBYNOWDBSA-N,"InChI=1S/C17H26O7/c1-10(3-4-11-5-7-12(22-2)8-6-11)23-17-16(21)15(20)14(19)13(9-18)24-17/h5-8,10,13-21H,3-4,9H2,1-2H3/t10-,13-,14-,15+,16-,17-/m1/s1",COc1ccc(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C17H26O7,,342.167853172,FGIRFSQAJATKED,,,,Abies spectabilis,844776.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Unknown'],['Pinales'],['Pinaceae'],['Unknown'],['Abies'],['Abies spectabilis'],3,0,4.047869324684143 2936,2777,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.23268984,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.430759370326996 2937,2775,133,Alkaloids,Ornithine alkaloids,Polyamines,0.76651573,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,9.566062927246094 2938,2775,133,Alkaloids,Ornithine alkaloids,Polyamines,0.76651573,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Galleria mellonella,952256.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Pyralidae'],['Unknown'],['Galleria'],['Galleria mellonella'],5,3,9.566062927246094 2939,2772,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.8110325,ISDB,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.74412989616394 2940,2769,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.27145416,ISDB,,,,,,,DYPPICYABYUFLB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0858166217803955 2941,2768,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1ethylamine,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 2942,2767,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IZGYIFFQBZWOLJ-UUZREKTLSA-N,"InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1",CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2,C15H20O5,pos_1_1proton,280.13107374000003,IZGYIFFQBZWOLJ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2943,2767,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IZGYIFFQBZWOLJ-UUZREKTLSA-N,"InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1",CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2,C15H20O5,pos_1_1proton,280.13107374000003,IZGYIFFQBZWOLJ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2944,2766,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton1methanol,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0 2945,2763,-1,,,,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2946,2760,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_1_1proton1ammonium,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 2947,2755,-1,,,,0.0,MS1_match,DGUIKAVSMBLZCL-MKSLXUROSA-N,"InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1",C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C,C20H28O3,pos_1_minus1proton1iron,316.203844756,DGUIKAVSMBLZCL,Terpenoids,Diterpenoids,Cassane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2948,2754,-1,,,,0.3525608,ISDB,,,,,,,IESLPZFJVNUONQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.4102431535720825 2949,2753,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_2MH,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 2950,2753,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_2MH,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0 2951,2751,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,3,7.5 2952,2751,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 2953,2751,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,3,7.5 2954,2751,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 2955,2749,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WZNJWVWKTVETCG-YFKPBYRVSA-N,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,C8H10N2O4,pos_2MCH3CNNa,198.0640568,WZNJWVWKTVETCG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2956,2748,52,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton1ammonium,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 2957,2745,54,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.2303735,ISDB,GMJKBBMXRYZKEP-WYRBGLKBSA-N,"InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1",CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,C40H78NO8P,,731.546505086,GMJKBBMXRYZKEP,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,3.4214940071105957 2958,2742,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1sodium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2959,2740,-1,,,,0.3174255,ISDB,QKSYRDNACIUQLX-KWARRPLOSA-N,"InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-25-38-34(6)24-23-33(5)36(38)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-35(7)27-37(41)28-40(39,9)10/h11-26,37,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14?,25-21+,26-22?,29-15+,30-16?,31-19+,32-20?",CC(C=CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C,C40H52O,,548.401816284,QKSYRDNACIUQLX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-π)",Agelas schmidti,693838.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Agelasida'],['Agelasidae'],['Unknown'],['Agelas'],['Agelas schmidti'],1,0,2.2697019577026367 2960,2737,-1,,,,0.0,MS1_match,NSMUHPMZFPKNMZ-PHJTYWOBSA-M,"InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51+;/m1./s1",C=Cc1c(C)c2n3c1/C=C1\N=C(/C=c4/c(C)c5c(n4[Mg]3)=C(C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C(=O)OC)C5=O)C(CC)=C1C=O,C55H70MgN4O6,pos_1_1proton1methanol,906.51457766,NSMUHPMZFPKNMZ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2961,2734,-1,,,,0.0,MS1_match,HASDUOHKNMHNJA-GDLVSTOPSA-N,"InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O,C12H17NO8,pos_1_1proton1ethylamine,303.095416504,HASDUOHKNMHNJA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2962,2733,580,Polyketides,Steroids,Furans,0.0,MS1_match,SVBMASFUJDIDJC-UHFFFAOYSA-N,"InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C,C28H46O4,pos_2MFe,446.339609952,SVBMASFUJDIDJC,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2963,2733,580,Polyketides,Steroids,Furans,0.0,MS1_match,SVBMASFUJDIDJC-UHFFFAOYSA-N,"InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C,C28H46O4,pos_2MFe,446.339609952,SVBMASFUJDIDJC,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 2964,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)",COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2965,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 2966,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 2967,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 2968,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 2969,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 2970,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2971,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 2972,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 2973,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 2974,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 2975,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2976,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2977,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2978,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2979,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 2980,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2981,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 2982,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2983,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VGSOGNUJYYDTSG-KBAFKIMFSA-N,"InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13+/t12-,14-,15+,16-,17+/m1/s1",COc1ccc2[nH]cc(C/C(=N\OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,VGSOGNUJYYDTSG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2984,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VGSOGNUJYYDTSG-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)",COc1ccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c2c1,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,VGSOGNUJYYDTSG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2985,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 2986,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 2987,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 2988,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 2989,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2990,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 2991,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 2992,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 2993,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2994,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 2995,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2996,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 2997,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 2998,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 2999,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3000,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 3001,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 3002,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 3003,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 3004,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3005,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0 3006,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3007,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 3008,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3009,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,0,6.0 3010,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 3011,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3012,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 3013,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 3014,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3015,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)",COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 3016,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)",COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3017,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3018,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 3019,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 3020,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3021,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 3022,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 3023,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 3024,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 3025,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3026,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0 3027,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3028,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3029,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)",COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 3030,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,0,6.0 3031,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 3032,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3033,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 3034,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VGSOGNUJYYDTSG-KBAFKIMFSA-N,"InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13+/t12-,14-,15+,16-,17+/m1/s1",COc1ccc2[nH]cc(C/C(=N\OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,VGSOGNUJYYDTSG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3035,2732,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NCAVLZAQUKCVIQ-NYYYNDJQSA-N,"InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/b19-13+/t11-,12+,14-,15-,16-,18-/m1/s1",C=C[C@H](C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)c1ccccc1,C18H23NO11S2,pos_1_1proton1ethylamine,493.071252556,NCAVLZAQUKCVIQ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3036,2731,-1,,,,0.21029556,ISDB,CWLCUCJEGFTZBA-DSTMNHQJSA-N,"InChI=1S/C45H85NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-37(49)43(53)46-39(36(48)33-31-29-27-25-12-10-8-6-4-2)44(54)56-45-42(52)41(51)40(50)38(35-47)55-45/h12,25,31,33,36-42,44-45,47-52,54H,3-11,13-24,26-30,32,34-35H2,1-2H3,(H,46,53)/b25-12-,33-31+/t36-,37-,38-,39+,40-,41+,42-,44-,45+/m1/s1",CCCCC/C=C\CC/C=C/[C@@H](O)[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C45H85NO10,,799.61734792,CWLCUCJEGFTZBA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Cyperus rotundus,338773.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Cyperaceae'],['Cypereae'],['Cyperus'],['Cyperus rotundus'],4,0,4.841182231903076 3037,2729,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3038,2729,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3039,2729,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 3040,2729,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 3041,2729,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 3042,2728,49,Alkaloids,Lysine alkaloids,Dicarboxylic acids,0.0,MS1_match,WNYADZVDBIBLJJ-UHFFFAOYSA-N,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,O=NN1CCCC1,C4H8N2O,pos_2MCH3CNNa,100.063662876,WNYADZVDBIBLJJ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0 3043,2725,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,OIJXLIIMXHRJJH-KNLIIKEYSA-N,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,C26H35NO4,pos_1_minus1proton1calcium,425.2566086,OIJXLIIMXHRJJH,Alkaloids,Tyrosine alkaloids,Isoquinoline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3044,2723,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ethylamine,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3045,2723,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ethylamine,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3046,2723,-1,,,,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1proton1ethylamine,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3047,2723,-1,,,,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1proton1ethylamine,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3048,2723,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton1acetonitrile,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3049,2723,-1,,,,0.0,MS1_match,XSNPKRVRWPBMKE-DPZJBDQQSA-N,"InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13+,14-,15-,16-/m1/s1",O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,C16H19NO7,pos_1_1proton1methanol,337.116151948,XSNPKRVRWPBMKE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3050,2723,-1,,,,0.0,MS1_match,KGXOHVOUKNLUNP-OWTLIXCDSA-N,"InChI=1S/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11+,12+,14-/m1/s1",O=C(Oc1c[nH]c2ccccc12)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,C14H15NO7,pos_1_1proton1isopropanol,309.08485182,KGXOHVOUKNLUNP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3051,2722,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1acetonitrile,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3052,2721,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97171736,ISDB,IPOLTUVFXFHAHI-SEYXRHQNSA-N,"InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-",CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C25H47NO4,,425.350508984,IPOLTUVFXFHAHI,Fatty acids,Fatty esters,Fatty acyl carnitines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.386869430541992 3053,2719,-1,,,,0.0,MS1_match,HCZKYJDFEPMADG-UHFFFAOYSA-N,"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3",CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,C18H22O4,pos_2MMg,302.15180918399994,HCZKYJDFEPMADG,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3054,2719,-1,,,,0.0,MS1_match,HCZKYJDFEPMADG-UHFFFAOYSA-N,"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3",CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,C18H22O4,pos_2MMg,302.15180918399994,HCZKYJDFEPMADG,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3055,2717,-1,,,,0.5034254,ISDB,CSLHHTJTXNNRSR-LYFYHCNISA-N,"InChI=1S/C8H12O3/c1-5-2-6-3-7(10-5)4-8(9)11-6/h5-7H,2-4H2,1H3/t5-,6-,7+/m0/s1",C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1,C8H12O3,,156.078644244,CSLHHTJTXNNRSR,Polyketides,,,Euscaphis japonica,674698.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Crossosomatales'],['Staphyleaceae'],['Unknown'],['Euscaphis'],['Euscaphis japonica'],4,0,6.013701677322388 3056,2714,-1,,,,0.0,MS1_match,BZQFBWGGLXLEPQ-REOHCLBHSA-N,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",N[C@@H](COP(=O)(O)O)C(=O)O,C3H8NO6P,pos_1_1potassium,185.008923606,BZQFBWGGLXLEPQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3057,2713,553,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,JQOHKCDMINQZRV-WDSKDSINSA-N,"InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1",NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C9H15N3O4,pos_2MK,229.10625596,JQOHKCDMINQZRV,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3058,2712,-1,,,,0.0,MS1_match,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,pos_2MHNH3,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3059,2708,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,YRKLGWOHYXIKSF-UHFFFAOYSA-N,"InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)",O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H16N2O5,pos_1_1proton1isopropanol,304.105921612,YRKLGWOHYXIKSF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3060,2706,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NULDUMWEBSEHPR-VCODSRCESA-N,"InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19?,20?,23-/m1/s1",COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C23H24O12,pos_1_1proton1ethylamine,492.126776208,NULDUMWEBSEHPR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 3061,2706,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NULDUMWEBSEHPR-VCODSRCESA-N,"InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19?,20?,23-/m1/s1",COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C23H24O12,pos_1_1proton1ethylamine,492.126776208,NULDUMWEBSEHPR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 3062,2705,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3063,2705,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 3064,2705,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3065,2705,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 3066,2705,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5 3067,2705,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5 3068,2705,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3069,2704,-1,,,,0.0,MS1_match,ACRCZNMXAOIEPP-UHFFFAOYSA-N,"InChI=1S/C24H24O11/c1-32-17-9-13(4-5-16(17)26)22-15(11-25)14-7-12(8-18(33-2)23(14)35-22)3-6-21(29)34-19(24(30)31)10-20(27)28/h3-9,15,19,22,25-26H,10-11H2,1-2H3,(H,27,28)(H,30,31)",COc1cc(C2Oc3c(OC)cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc3C2CO)ccc1O,C24H24O11,pos_1_1proton1ammonium,488.1318615879999,ACRCZNMXAOIEPP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3070,2703,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1methanol,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3071,2699,-1,,,,0.0,MS1_match,BAPQKKJFHFYDMJ-UCROKIRRSA-N,"InChI=1S/C7H14O5/c1-10-5-4(8)3-12-7(9)6(5)11-2/h4-9H,3H2,1-2H3/t4-,5+,6-,7+/m1/s1",CO[C@@H]1[C@@H](OC)[C@@H](O)OC[C@H]1O,C7H14O5,pos_2MHCH3CN,178.084123548,BAPQKKJFHFYDMJ,Carbohydrates,Saccharides,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3072,2698,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.21376258,ISDB,KYKBHRVKONYRBO-AATRIKPKSA-N,"InChI=1S/C9H17NO2/c1-4-5-6(2)8(11)7(3)9(10)12/h5,7-8,11H,4H2,1-3H3,(H2,10,12)/b6-5+",CC/C=C(\C)C(O)C(C)C(N)=O,C9H17NO2,,171.125928784,KYKBHRVKONYRBO,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Streptomyces cavourensis,601543.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces cavourensis'],0,1,1.3550503253936768 3073,2698,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.21376258,ISDB,KYKBHRVKONYRBO-AATRIKPKSA-N,"InChI=1S/C9H17NO2/c1-4-5-6(2)8(11)7(3)9(10)12/h5,7-8,11H,4H2,1-3H3,(H2,10,12)/b6-5+",CC/C=C(\C)C(O)C(C)C(N)=O,C9H17NO2,,171.125928784,KYKBHRVKONYRBO,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Streptomyces bacillaris,155927.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces bacillaris'],0,1,1.3550503253936768 3074,2697,292,Alkaloids,Lysine alkaloids,Piperidine alkaloids,0.62353176,ISDB,BWYKUGCLFVUKMC-PFAWIIGSSA-N,"InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-10,12,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+,12-10+/t17-,18+,19-,20+/m0/s1",CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N21,C20H35NO,,305.27186474,BWYKUGCLFVUKMC,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Clavelina picta,372937.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina picta'],2,3,5.994127035140991 3075,2696,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.71584415,ISDB,DPTUTXWBBUARQB-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H",O=c1ccc2cccc(O)c2o1,C9H6O3,,162.031694052,DPTUTXWBBUARQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Murraya paniculata,81668.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Murraya'],['Murraya paniculata'],4,3,8.36337661743164 3076,2696,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.71584415,ISDB,DPTUTXWBBUARQB-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H",O=c1ccc2cccc(O)c2o1,C9H6O3,,162.031694052,DPTUTXWBBUARQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Murraya exotica,755734.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Murraya'],['Murraya exotica'],4,3,8.36337661743164 3077,2695,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_3_3sodium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3078,2695,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_3_3sodium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3079,2695,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,BKAJNAXTPSGJCU-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,C6H10O3,pos_1_minus1proton1magnesium,130.06299418,BKAJNAXTPSGJCU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3080,2695,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JVQYSWDUAOAHFM-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CCC(C)C(=O)C(=O)O,C6H10O3,pos_1_minus1proton1magnesium,130.06299418,JVQYSWDUAOAHFM,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3081,2695,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XNIHZNNZJHYHLC-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",CCCCC(=O)C(=O)O,C6H10O3,pos_1_minus1proton1magnesium,130.06299418,XNIHZNNZJHYHLC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3082,2695,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,LRFVTYWOQMYALW-UHFFFAOYSA-N,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",Oc1nc(O)c2nc[nH]c2n1,C5H4N4O2,pos_1_1proton,152.033425368,LRFVTYWOQMYALW,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3083,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 3084,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3085,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3086,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 3087,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3088,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3089,2693,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-ZFDPGQBLSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,11.043645858764648 3090,2693,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-ZFDPGQBLSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.043645858764648 3091,2693,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,11.043645858764648 3092,2693,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,11.043645858764648 3093,2693,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,11.043645858764648 3094,2691,-1,,,,0.0,MS1_match,CDRPUGZCRXZLFL-OWOJBTEDSA-N,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,C14H12O4,pos_2MHNH3,244.073558864,CDRPUGZCRXZLFL,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3095,2690,-1,,,,0.73501086,ISDB,WHAYWBZNBZCCOG-VVKPDYKWSA-N,"InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,8-12H,1,3-7H2/b9-8?,11-10+",C=CCCCCCC=C/C=C/C=O,C12H18O,,178.135765196,WHAYWBZNBZCCOG,Fatty acids,Fatty acyls,Fatty aldehydes,Cirsium dipsacolepis,7611051.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Cirsium'],['Cirsium dipsacolepis'],4,0,6.9400434494018555 3096,2690,-1,,,,0.73501086,ISDB,WHAYWBZNBZCCOG-VVKPDYKWSA-N,"InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,8-12H,1,3-7H2/b9-8?,11-10+",C=CCCCCCC=C/C=C/C=O,C12H18O,,178.135765196,WHAYWBZNBZCCOG,Fatty acids,Fatty acyls,Fatty aldehydes,Silphium perfoliatum,464977.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Silphium'],['Silphium perfoliatum'],4,0,6.9400434494018555 3097,2689,534,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3098,2689,534,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3099,2689,534,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3100,2689,534,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3101,2689,534,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,AUFGTPPARQZWDO-YUZLPWPTSA-N,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1",N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,C20H23N7O7,pos_1_1proton,473.165896076,AUFGTPPARQZWDO,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3102,2689,534,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,AUFGTPPARQZWDO-YUZLPWPTSA-N,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1",N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,C20H23N7O7,pos_1_1proton,473.165896076,AUFGTPPARQZWDO,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3103,2688,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ammonium,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3104,2688,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1acetonitrile,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3105,2685,-1,,,,0.0,MS1_match,HHPKRDZARJAVJF-RQECULSDSA-N,"InChI=1S/C32H38O19/c1-45-17-9-13(7-15(34)23(17)38)3-5-21(36)50-30-28(43)25(40)19(11-33)48-32(30)47-12-20-26(41)27(42)29(44)31(49-20)51-22(37)6-4-14-8-16(35)24(39)18(10-14)46-2/h3-10,19-20,25-35,38-44H,11-12H2,1-2H3/b5-3+,6-4+/t19-,20-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3cc(O)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C32H38O19,pos_2_1magnesium,726.2007289960002,HHPKRDZARJAVJF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 3106,2684,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 3107,2684,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3108,2684,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3109,2684,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1acetonitrile,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3110,2681,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,DEFJQIDDEAULHB-IMJSIDKUSA-N,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",C[C@H](N)C(=O)N[C@@H](C)C(=O)O,C6H12N2O3,pos_2MCH3CNNa,160.084792244,DEFJQIDDEAULHB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3111,2679,-1,,,,0.0,MS1_match,CLQUUOKNEOQBSW-KEGKUKQHSA-N,"InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,C36H65NO12,pos_1_1proton1acetonitrile,703.45067652,CLQUUOKNEOQBSW,Polyketides,Macrolides,Erythromycins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3112,2678,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,ZXUVJMBTZIUKJG-VYIUXYIHSA-N,"InChI=1S/C19H37NO10S3/c1-32(25)12-10-8-6-4-2-3-5-7-9-11-15(20-30-33(26,27)28)31-19-18(24)17(23)16(22)14(13-21)29-19/h14,16-19,21-24H,2-13H2,1H3,(H,26,27,28)/b20-15-/t14-,16-,17-,18+,19+,32+/m0/s1",C[S@@+]([O-])CCCCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C19H37NO10S3,pos_1_1proton1ammonium,535.157959384,ZXUVJMBTZIUKJG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,3,7.5 3113,2677,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,1,2.9108506441116333 3114,2677,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,2.9108506441116333 3115,2677,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,1,2.9108506441116333 3116,2677,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,1,2.9108506441116333 3117,2677,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper guineense,233005.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper guineense'],1,1,2.9108506441116333 3118,2677,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,1,2.9108506441116333 3119,2676,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 3120,2676,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 3121,2676,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3122,2676,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3123,2676,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3124,2676,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 3125,2676,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 3126,2676,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 3127,2675,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9635201,ISDB,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,9.854080438613892 3128,2675,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9635201,ISDB,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,9.854080438613892 3129,2675,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9635201,ISDB,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,9.854080438613892 3130,2675,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9635201,ISDB,DRTQHJPVMGBUCF-UCVXFZOQSA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,9.854080438613892 3131,2675,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9635201,ISDB,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,9.854080438613892 3132,2675,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9635201,ISDB,DRTQHJPVMGBUCF-UCVXFZOQSA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,9.854080438613892 3133,2672,86,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.41113383,ISDB,AUJXJFHANFIVKH-UHFFFAOYSA-N,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3",COC(=O)C=Cc1ccc(O)c(OC)c1,C11H12O4,,208.073558864,AUJXJFHANFIVKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,9.144535303115845 3134,2669,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_2MH,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3135,2669,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_2MH,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3136,2669,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,pos_2MH,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3137,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 3138,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,RECUKUPTGUEGMW-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",Cc1ccc(C(C)C)cc1O,C10H14O,pos_2MH,150.104465068,RECUKUPTGUEGMW,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3139,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,ULDHMXUKGWMISQ-VIFPVBQESA-N,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1",C=C(C)[C@H]1CC=C(C)C(=O)C1,C10H14O,pos_2MH,150.104465068,ULDHMXUKGWMISQ,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3140,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,MGSRCZKZVOBKFT-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",Cc1ccc(C(C)C)c(O)c1,C10H14O,pos_2MH,150.104465068,MGSRCZKZVOBKFT,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3141,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,DCSCXTJOXBUFGB-YUMQZZPRSA-N,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1",CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C,C10H14O,pos_2MH,150.104465068,DCSCXTJOXBUFGB,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,1,6.5 3142,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,XLPDVYGDNRIQFV-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3",Cc1ccc(C(C)(C)O)cc1,C10H14O,pos_2MH,150.104465068,XLPDVYGDNRIQFV,Terpenoids,Sesquiterpenoids,Bisabolane sesquiterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3143,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,KMRMUZKLFIEVAO-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",CC1(C)C2CC=C(C=O)C1C2,C10H14O,pos_2MH,150.104465068,KMRMUZKLFIEVAO,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 3144,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 3145,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 3146,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-SHBSHWABSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3147,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,6.5 3148,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3149,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 3150,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 3151,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-SHBSHWABSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3152,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,6.5 3153,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3154,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,YNNRPBRNWWIQPQ-FJTQEUIISA-N,"InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15-,29-16+,30-18+,31-20+/t32-,33-,34+,38+,39+,40-/m0/s1",CC(=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,YNNRPBRNWWIQPQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3155,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,XNGKCOFXDHYSGR-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3",CC(C)=CCCc1ccoc1,C10H14O,pos_2MH,150.104465068,XNGKCOFXDHYSGR,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3156,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,YNNRPBRNWWIQPQ-HJYDTSDLSA-N,"InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18-,31-20+/t32-,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,YNNRPBRNWWIQPQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3157,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,YNNRPBRNWWIQPQ-UHFFFAOYSA-N,"InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3",CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C1C=C2C(C)(C)CC(O)CC2(C)O1,C40H56O4,pos_2_2proton,600.417860272,YNNRPBRNWWIQPQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3158,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 3159,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,PGYAYSRVSAJXTE-UHFFFAOYSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3",CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3160,2666,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.0,MS1_match,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,6.5 3161,2665,61,Fatty acids,Sphingolipids,Sphingoid bases,0.6943946,ISDB,MIZMWVRZUWPMBI-UHFFFAOYSA-N,"InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H2,21,22)",CCCCCCCCCCCCCC=CC=CC=CC(N)=O,C20H35NO,,305.27186474,MIZMWVRZUWPMBI,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,4.277578353881836 3162,2662,423,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,pos_1_1proton1ammonium,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3163,2662,423,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,pos_1_1proton1ammonium,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 3164,2661,192,Fatty acids,Fatty acyls,Fatty alcohols,0.21687861,ISDB,YBFDEMZEWRINKR-FNORWQNLSA-N,"InChI=1S/C22H32/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-22H2/b7-5+",C#C/C=C/CCCC#CCCCCCCCCCCCC#C,C22H32,,296.250401024,YBFDEMZEWRINKR,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],2,3,4.367514431476593 3165,2660,-1,,,,0.0,MS1_match,JTEYKUFKXGDTEU-VKHMYHEASA-N,"InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1",CC(C)(O)[C@@H](O)C(=O)O,C5H10O4,pos_2MK,134.0579088,JTEYKUFKXGDTEU,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3166,2658,-1,,,,0.3886239,ISDB,MXTCKNHXBBXULO-ZJDHVTHPSA-N,"InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1",CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1,C20H26O2,,298.193280072,MXTCKNHXBBXULO,Terpenoids,Diterpenoids,Labdane diterpenoids,Hedychium coronarium,161159.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Hedychium'],['Hedychium coronarium'],4,0,5.554495573043823 3167,2658,-1,,,,0.3886239,ISDB,MXTCKNHXBBXULO-UHFFFAOYSA-N,"InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3",CC1=CC(=O)C2C(C)(C)CCCC2(C)C1C=Cc1ccoc1,C20H26O2,,298.193280072,MXTCKNHXBBXULO,Terpenoids,Diterpenoids,Labdane diterpenoids,Hedychium yunnanense,801623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Hedychium'],['Hedychium yunnanense'],4,0,5.554495573043823 3168,2658,-1,,,,0.3886239,ISDB,MXTCKNHXBBXULO-ZJDHVTHPSA-N,"InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1",CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1,C20H26O2,,298.193280072,MXTCKNHXBBXULO,Terpenoids,Diterpenoids,Labdane diterpenoids,Hedychium spicatum,750971.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Hedychium'],['Hedychium spicatum'],4,0,5.554495573043823 3169,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Glycine max,681762.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Glycine'],['Glycine max'],4,3,7.638502836227417 3170,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Lobelia longisepala,3892819.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Campanulaceae'],['Unknown'],['Lobelia'],['Lobelia longisepala'],4,3,7.638502836227417 3171,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-FQEVSTJZSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Hyoscyamus niger,822716.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus niger'],4,3,7.638502836227417 3172,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Nauclea orientalis,559729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Naucleeae'],['Nauclea'],['Nauclea orientalis'],4,3,7.638502836227417 3173,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Lathyrus oleraceus,359905.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Pisum'],['Pisum sativum'],4,3,7.638502836227417 3174,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Pisum sativum,359905.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Pisum'],['Pisum sativum'],4,3,7.638502836227417 3175,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Petasites tricholobus,47002.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Petasites'],['Petasites tricholobus'],4,3,7.638502836227417 3176,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Saururus chinensis,154036.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Saururaceae'],['Unknown'],['Saururus'],['Saururus chinensis'],4,3,7.638502836227417 3177,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Schisandra propinqua,1059404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Austrobaileyales'],['Schisandraceae'],['Unknown'],['Schisandra'],['Schisandra propinqua'],4,3,7.638502836227417 3178,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-FQEVSTJZSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Ibervillea sonorae,970031.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cucurbitales'],['Cucurbitaceae'],['Coniandreae'],['Ibervillea'],['Ibervillea sonorae'],4,3,7.638502836227417 3179,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Garcinia dulcis,311068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia dulcis'],4,3,7.638502836227417 3180,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Trichosanthes tricuspidata,201406.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cucurbitales'],['Cucurbitaceae'],['Sicyoeae'],['Trichosanthes'],['Trichosanthes tricuspidata'],4,3,7.638502836227417 3181,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Aristolochia cucurbitifolia,708579.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Aristolochia'],['Aristolochia cucurbitifolia'],4,3,7.638502836227417 3182,2654,221,Fatty acids,Glycerolipids,Monoacylglycerols,0.5346257,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Gynura japonica,5921027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Gynura'],['Gynura japonica'],4,3,7.638502836227417 3183,2653,-1,,,,0.0,MS1_match,JRLGPAXAGHMNOL-LURJTMIESA-N,"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",CC(=O)N[C@@H](CCCN)C(=O)O,C7H14N2O3,pos_2MCH3CNNa,174.100442308,JRLGPAXAGHMNOL,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3184,2653,-1,,,,0.0,MS1_match,IOUPEELXVYPCPG-LURJTMIESA-N,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",CC(C)[C@H](N)C(=O)NCC(=O)O,C7H14N2O3,pos_2MCH3CNNa,174.100442308,IOUPEELXVYPCPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3185,2650,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FEKMFSGDBKSRNR-LLVKDONJSA-N,"InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-11(16,10(14)15)8-9(12)13/h16H,2-8H2,1H3,(H,12,13)(H,14,15)/t11-/m1/s1",CSCCCCCC[C@@](O)(CC(=O)O)C(=O)O,C11H20O5S,pos_2_1magnesium,264.10314474,FEKMFSGDBKSRNR,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3186,2644,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,pos_1_1proton1ammonium,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0 3187,2643,-1,,,,0.40230075,ISDB,XLKWRWSHETWXQX-AABGKKOBSA-N,"InChI=1S/C20H33NO/c1-2-3-4-5-6-7-11-14-18-16-20(22)19(21-18)15-17-12-9-8-10-13-17/h8-10,12-13,18-22H,2-7,11,14-16H2,1H3/t18-,19+,20+/m1/s1",CCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1,C20H33NO,,303.256214676,XLKWRWSHETWXQX,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Aspergillus candidus,938961.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus candidus'],1,0,2.6092029809951782 3188,2641,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QSHWIQZFGQKFMA-UHFFFAOYSA-N,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,C10H14N2O4,pos_2MNa,226.095356928,QSHWIQZFGQKFMA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3189,2640,51,Fatty acids,Fatty amides,N-acyl amines,0.50025064,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,3,4.501002550125122 3190,2640,51,Fatty acids,Fatty amides,N-acyl amines,0.50025064,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,3,4.501002550125122 3191,2640,51,Fatty acids,Fatty amides,N-acyl amines,0.50025064,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,3,4.501002550125122 3192,2638,381,Alkaloids,Small peptides,Simple indole alkaloids,0.0,MS1_match,WDXKGXOQUMSNJH-YHQUGGNUSA-N,"InChI=1S/C14H17NO6/c16-7-10-11(17)13(12(18)14(19)20-10)21-15-6-5-8-3-1-2-4-9(8)15/h1-6,10-14,16-19H,7H2/t10-,11-,12-,13+,14-/m0/s1",OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](On2ccc3ccccc32)[C@H]1O,C14H17NO6,pos_1_1proton1acetonitrile,295.105587264,WDXKGXOQUMSNJH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 3193,2633,61,Fatty acids,Sphingolipids,Sphingoid bases,0.6363505,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.0454020500183105 3194,2632,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.68635184,ISDB,LEHOTFFKMJEONL-UHFFFAOYSA-N,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",Oc1nc(O)c2nc(O)[nH]c2n1,C5H4N4O3,,168.028339988,LEHOTFFKMJEONL,Alkaloids,,,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,0,6.745407342910767 3195,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 3196,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3197,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3198,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3199,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3200,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 3201,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3202,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 3203,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3204,2631,-1,,,,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3205,2631,-1,,,,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 3206,2631,-1,,,,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3207,2631,-1,,,,0.0,MS1_match,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3208,2631,-1,,,,0.0,MS1_match,KKSDGJDHHZEWEP-SNAWJCMRSA-N,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",O=C(O)/C=C/c1cccc(O)c1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,KKSDGJDHHZEWEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3209,2631,-1,,,,0.0,MS1_match,BTNMPGBKDVTSJY-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",O=C(O)C(=O)Cc1ccccc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,BTNMPGBKDVTSJY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3210,2630,-1,,,,0.55615133,ISDB,,,,,,,ZQNUNPUEOLDMCE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.2246053218841553 3211,2628,7,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1proton1isopropanol,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3212,2626,-1,,,,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_2_2sodium,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3213,2626,-1,,,,0.0,MS1_match,MALNXHYEPCSPPU-UWVGGRQHSA-N,"InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1",N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C12H16N2O5,pos_1_minus1proton2sodium,268.105921612,MALNXHYEPCSPPU,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3214,2623,-1,,,,0.0,MS1_match,NYHBQMYGNKIUIF-UUOKFMHZSA-N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,C10H13N5O5,pos_1_1potassium,283.091668516,NYHBQMYGNKIUIF,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3215,2619,140,Alkaloids,,,0.0,MS1_match,OSJPPGNTCRNQQC-UHFFFAOYSA-N,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",O=C(O)C(O)COP(=O)(O)O,C3H7O7P,pos_1_1proton1methanol,185.99293919400003,OSJPPGNTCRNQQC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3216,2619,140,Alkaloids,,,0.0,MS1_match,OSJPPGNTCRNQQC-UHFFFAOYSA-N,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",O=C(O)C(O)COP(=O)(O)O,C3H7O7P,pos_1_1proton1methanol,185.99293919400003,OSJPPGNTCRNQQC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3217,2618,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1potassium,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3218,2618,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1potassium,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 3219,2617,232,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,NPFVOOAXDOBMCE-PLNGDYQASA-N,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",CC/C=C\CCOC(C)=O,C8H14O2,pos_1_1proton,142.099379688,NPFVOOAXDOBMCE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3220,2616,306,Alkaloids,Anthranilic acid alkaloids,Quinoline alkaloids,0.0,MS1_match,BURKMBCVRAOKIE-UHFFFAOYSA-N,"InChI=1S/C11H8N2O2S/c14-9-11(15,10-12-5-6-16-10)7-3-1-2-4-8(7)13-9/h1-6,15H,(H,13,14)",O=C1Nc2ccccc2C1(O)c1nccs1,C11H8N2O2S,pos_1_minus1proton1iron,232.030648496,BURKMBCVRAOKIE,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3221,2613,-1,,,,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_1_1proton1ethylamine,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3222,2611,-1,,,,0.0,MS1_match,OINNEUNVOZHBOX-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_1_1sodium,450.1936267519999,OINNEUNVOZHBOX,Terpenoids,Polyprenols,Bactoprenols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3223,2611,-1,,,,0.0,MS1_match,OINNEUNVOZHBOX-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_1_1sodium,450.1936267519999,OINNEUNVOZHBOX,Terpenoids,Polyprenols,Bactoprenols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3224,2611,-1,,,,0.0,MS1_match,JCAIWDXKLCEQEO-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)",C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_1_1sodium,450.193626752,JCAIWDXKLCEQEO,Terpenoids,Diterpenoids,Labdane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3225,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,1,8.84154200553894 3226,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,8.84154200553894 3227,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,8.84154200553894 3228,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,8.84154200553894 3229,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,8.84154200553894 3230,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,8.84154200553894 3231,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,8.84154200553894 3232,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.84154200553894 3233,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,8.84154200553894 3234,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,8.84154200553894 3235,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.84154200553894 3236,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,1,8.84154200553894 3237,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,8.84154200553894 3238,2609,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,8.84154200553894 3239,2603,-1,,,,0.624969,ISDB,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.499876022338867 3240,2602,567,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_1_1proton,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3241,2600,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3242,2600,-1,,,,0.0,MS1_match,XTKVNQKOTKPCKM-UHFFFAOYSA-N,"InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)",COC(=O)CNC(=O)c1ccccc1,C10H11NO3,pos_1_1sodium,193.073893212,XTKVNQKOTKPCKM,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3243,2600,-1,,,,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3244,2600,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3245,2600,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3246,2600,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3247,2600,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 3248,2600,-1,,,,0.0,MS1_match,LXJXRIRHZLFYRP-VKHMYHEASA-N,"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1",O=C[C@H](O)COP(=O)(O)O,C3H7O6P,pos_1_1proton1ethylamine,169.998024574,LXJXRIRHZLFYRP,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3249,2600,-1,,,,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3250,2600,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3251,2600,-1,,,,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3252,2600,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3253,2600,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 3254,2600,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3255,2600,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 3256,2600,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3257,2600,-1,,,,0.0,MS1_match,GJXWDTUCERCKIX-UHFFFAOYSA-N,"InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)",O=CN(O)CCCP(=O)(O)O,C4H10NO5P,pos_1_1proton1methanol,183.02965905,GJXWDTUCERCKIX,Amino acids and Peptides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3258,2599,-1,,,,0.0,MS1_match,AZXBADPWXOWMKQ-ZETCQYMHSA-N,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1",N[C@@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O,C10H11NO5,pos_1_1proton,225.063722452,AZXBADPWXOWMKQ,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 3259,2598,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3260,2596,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ethylamine,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 3261,2594,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.7308364,ISDB,YJFOZRTWRVNHOG-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3",Cc1ccc(C)c2c1C=CCC2C,C13H16,,172.125200512,YJFOZRTWRVNHOG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Cistus creticus,595858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Cistaceae'],['Unknown'],['Cistus'],['Cistus creticus'],4,3,8.423345565795898 3262,2593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3263,2593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 3264,2592,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MMg,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3265,2592,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MMg,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 3266,2592,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MMg,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3267,2592,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MMg,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 3268,2591,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3269,2591,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 3270,2591,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3271,2591,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 3272,2591,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ammonium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3273,2591,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3274,2591,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3275,2591,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3276,2591,-1,,,,0.0,MS1_match,VCMMYRWIEZCYDK-PDBXOOCHSA-N,"InChI=1S/C25H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22-23H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,C25H37NO,pos_1_minus1proton1calcium,367.287514804,VCMMYRWIEZCYDK,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3277,2590,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3278,2590,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3279,2590,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3280,2590,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3281,2590,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3282,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3283,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 3284,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3285,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3286,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 3287,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3288,2590,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3289,2590,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3290,2590,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3291,2590,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3292,2590,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3293,2590,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3294,2590,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3295,2590,-1,,,,0.0,MS1_match,IATWXYMZKVGQLC-WXVIEYATSA-N,"InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1",COc1ccc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO)cc1OC,C21H24O6,pos_2MMg,372.1572884879999,IATWXYMZKVGQLC,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 3296,2590,-1,,,,0.0,MS1_match,IATWXYMZKVGQLC-WXVIEYATSA-N,"InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1",COc1ccc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO)cc1OC,C21H24O6,pos_2MMg,372.1572884879999,IATWXYMZKVGQLC,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 3297,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,SQVRNKJHWKZAKO-LUWBGTNYSA-N,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1",CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,C11H19NO9,pos_1_1proton1isopropanol,309.105981188,SQVRNKJHWKZAKO,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3298,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,SHZGCJCMOBCMKK-PQMKYFCFSA-N,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1",C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,SHZGCJCMOBCMKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3299,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PNNNRSAQSRJVSB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6+/m0/s1",C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O,C6H12O5,pos_2MHCH3CN,164.068473484,PNNNRSAQSRJVSB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3300,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,MPCAJMNYNOGXPB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,MPCAJMNYNOGXPB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3301,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CLSVEGLVXYAUSX-ARQDHWQXSA-N,"InChI=1S/C6H12O5/c1-10-5-3(7)2-11-6(9)4(5)8/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,CLSVEGLVXYAUSX,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3302,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,UAXFCDNRLADBDZ-MOJAZDJTSA-N,"InChI=1S/C6H12O5/c1-10-5-4(8)3(7)2-11-6(5)9/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,UAXFCDNRLADBDZ,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3303,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 3304,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3305,2587,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,BITYXLXUCSKTJS-UHFFFAOYSA-N,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",CC(C)C(O)(CC(=O)O)C(=O)O,C7H12O5,pos_2MHNH3,176.068473484,BITYXLXUCSKTJS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3306,2586,-1,,,,0.0,MS1_match,BXHZZABZKYYAKX-LJAGATEPSA-N,"InChI=1S/C27H34O11/c1-35-20-10-13(3-6-18(20)30)9-16-15(5-7-17(16)29)23(31)14-4-8-19(21(11-14)36-2)37-27-26(34)25(33)24(32)22(12-28)38-27/h3-4,6,8,10-11,15-16,22-28,30-34H,5,7,9,12H2,1-2H3/t15-,16+,22+,23-,24+,25-,26+,27+/m0/s1",COc1cc(C[C@H]2C(=O)CC[C@@H]2[C@@H](O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C27H34O11,pos_2_1magnesium,534.210111908,BXHZZABZKYYAKX,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0 3307,2585,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 3308,2580,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,NSHPHXHGRHSMIK-JRIKCGFMSA-N,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,C20H29NO5S,pos_2MCa,395.176644028,NSHPHXHGRHSMIK,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3309,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3310,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3311,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3312,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 3313,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3314,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 3315,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 3316,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 3317,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 3318,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea plantaginea,3932630.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea plantaginea'],6,0,6.0 3319,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 3320,2573,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Cardamine cordifolia,757188.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine cordifolia'],6,0,6.0 3321,2572,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.9583139,ISDB,MJLXQSQYKZWZCB-OKLKQMLOSA-N,"InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9+,13-12+",CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C25H45NO4,,423.33485892,MJLXQSQYKZWZCB,Fatty acids,Fatty esters,Fatty acyl carnitines,Homo sapiens,770315.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Primates'],['Hominidae'],['Unknown'],['Homo'],['Homo sapiens'],2,3,7.3332555294036865 3322,2571,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.83315164,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.832606554031372 3323,2570,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3324,2570,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3325,2570,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3326,2570,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3327,2567,-1,,,,0.0,MS1_match,TYFQFVWCELRYAO-UHFFFAOYSA-N,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",O=C(O)CCCCCCC(=O)O,C8H14O4,pos_2MHNH3,174.089208928,TYFQFVWCELRYAO,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3328,2567,-1,,,,0.0,MS1_match,TYFQFVWCELRYAO-UHFFFAOYSA-N,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",O=C(O)CCCCCCC(=O)O,C8H14O4,pos_2MHNH3,174.089208928,TYFQFVWCELRYAO,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3329,2567,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_2MFe,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3330,2563,-1,,,,0.0,MS1_match,BTFJIXJJCSYFAL-UHFFFAOYSA-N,"InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCCO,C20H42O,pos_1_minus1proton2sodium,298.323565964,BTFJIXJJCSYFAL,Fatty acids,Fatty acyls,Fatty alcohols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3331,2563,-1,,,,0.0,MS1_match,BTFJIXJJCSYFAL-UHFFFAOYSA-N,"InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCCO,C20H42O,pos_1_minus1proton2sodium,298.323565964,BTFJIXJJCSYFAL,Fatty acids,Fatty acyls,Fatty alcohols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3332,2563,-1,,,,0.0,MS1_match,BTFJIXJJCSYFAL-UHFFFAOYSA-N,"InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCCO,C20H42O,pos_1_minus1proton2sodium,298.323565964,BTFJIXJJCSYFAL,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3333,2562,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VQHSOMBJVWLPSR-WUJBLJFYSA-N,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,C12H24O11,pos_1_1potassium,344.131861588,VQHSOMBJVWLPSR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3334,2560,-1,,,,0.0,MS1_match,LQXCSIKDOISJTI-BZSNNMDCSA-N,"InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1",CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21,C21H23N3O2,pos_1_1sodium1acetonitrile,349.179026976,LQXCSIKDOISJTI,Alkaloids,Peptide alkaloids,"Indole diketopiperazine alkaloids (L-Trp, L-Pro)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3335,2556,-1,,,,0.0,MS1_match,MXFPFNSSZYNJGX-HNNGNKQASA-N,"InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CO,C15H23N5O11P2,pos_2_2proton1acetonitrile,511.086929816,MXFPFNSSZYNJGX,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3336,2554,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 3337,2554,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 3338,2554,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3339,2554,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium1acetonitrile,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3340,2554,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 3341,2554,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 3342,2554,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3343,2554,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium1acetonitrile,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3344,2554,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 3345,2550,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3346,2550,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ammonium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 3347,2550,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 3348,2550,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 3349,2550,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3350,2550,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 3351,2544,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3352,2544,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 3353,2544,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3354,2543,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3355,2543,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 3356,2542,-1,,,,0.46368232,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.8547292947769165 3357,2541,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3358,2541,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0 3359,2541,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3360,2541,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3361,2541,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3362,2541,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3363,2538,146,Alkaloids,Tyrosine alkaloids,Hydrocarbons,0.49992225,ISDB,ZXPPNUYENJSSMO-UHFFFAOYSA-N,"InChI=1S/C16H16N2O4/c19-14-8-11-3-6-18(13(11)9-15(14)20)5-2-10-1-4-17-12(7-10)16(21)22/h1-2,4-5,8-9,12,19-20H,3,6-7H2,(H,21,22)",O=C(O)C1CC(C=CN2CCc3cc(O)c(O)cc32)=CC=N1,C16H16N2O4,,300.111006992,ZXPPNUYENJSSMO,Alkaloids,Tyrosine alkaloids,Betalain alkaloids,Beta vulgaris,273185.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Chenopodiaceae'],['Unknown'],['Beta'],['Beta vulgaris'],4,2,6.999688982963562 3364,2536,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.35113326,ISDB,GTBFQOGSRWBGDY-UJHNSAFVSA-N,"InChI=1S/C27H34O/c1-24(2)21-11-13-27-15-14-25(3,18-27)12-10-22(27)26(21,4)17-20(23(24)28)16-19-8-6-5-7-9-19/h5-9,14-16,21-22H,10-13,17-18H2,1-4H3/b20-16+/t21-,22+,25-,26-,27+/m1/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3,C27H34O,,374.260965708,GTBFQOGSRWBGDY,Terpenoids,Diterpenoids,Beyerane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,1,5.9045330286026 3365,2534,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8029032,ISDB,JEBIMSVVDVTZIY-UHFFFAOYSA-N,"InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3",CCCCCC=CCC=CCCCCCCC=O,C17H30O,,250.22966558,JEBIMSVVDVTZIY,Fatty acids,Fatty acyls,Fatty aldehydes,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],1,1,4.711612701416016 3366,2531,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 3367,2531,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3368,2531,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 3369,2531,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3370,2531,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 3371,2531,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 3372,2531,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.0,MS1_match,WRMNZCZEMHIOCP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",OCCc1ccccc1,C8H10O,pos_1_1proton1isopropanol,122.07316494,WRMNZCZEMHIOCP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3373,2530,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.6906886,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,4.762754440307617 3374,2529,-1,,,,0.0,MS1_match,XMWHRVNVKDKBRG-UHNVWZDZSA-N,"InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,C5H13O7P,pos_1_1proton1isopropanol,216.039889386,XMWHRVNVKDKBRG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3375,2529,-1,,,,0.0,MS1_match,JZRWCGZRTZMZEH-UHFFFAOYSA-N,"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1,C12H17N4OS+,pos_2MMg,265.11175858409,JZRWCGZRTZMZEH,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3376,2527,-1,,,,0.21266738,ISDB,YTTGLDPFRQUKPQ-MVWJERBFSA-N,"InChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,13)11(14)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11+,12+/m0/s1",Cc1occc1[C@H]1CC[C@@](C)(Br)[C@H](Cl)C1,C12H16BrClO,,290.007304912,YTTGLDPFRQUKPQ,,,,Osmundea hybrida,592202.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Osmundea'],['Osmundea hybrida'],2,0,2.850669503211975 3377,2526,244,Fatty acids,Steroids,Estrane steroids,0.31064305,ISDB,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,7.74257218837738 3378,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,WLJVXDMOQOGPHL-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",O=C(O)Cc1ccccc1,C8H8O2,pos_1_1proton,136.052429496,WLJVXDMOQOGPHL,Shikimates and Phenylpropanoids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3379,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,1,6.5 3380,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 3381,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3382,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 3383,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 3384,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3385,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 3386,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,ZWLPBLYKEWSWPD-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",Cc1ccccc1C(=O)O,C8H8O2,pos_1_1proton,136.052429496,ZWLPBLYKEWSWPD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3387,2525,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IPBVNPXQWQGGJP-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",CC(=O)Oc1ccccc1,C8H8O2,pos_1_1proton,136.052429496,IPBVNPXQWQGGJP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3388,2524,509,Terpenoids,Steroids,Cholestane steroids,0.46784383,ISDB,GQVCGTRDXSDAHC-UHFFFAOYSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3",COC1C=C2C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(O)CC12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Trewia nudiflora,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.371375322341919 3389,2524,509,Terpenoids,Steroids,Cholestane steroids,0.46784383,ISDB,GQVCGTRDXSDAHC-DDUFMXSOSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,29-/m0/s1",CO[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Mallotus nudiflorus,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.371375322341919 3390,2523,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1potassium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3391,2522,66,Terpenoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1proton2acetonitrile,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3392,2521,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.55457544,ISDB,SQTPXUBCYVVRHH-FHYDJSHKSA-N,"InChI=1S/C14H25NO/c1-4-5-6-7-8-12(2)11-13(3)9-10-14(15)16/h9-12H,4-8H2,1-3H3,(H2,15,16)/b10-9+,13-11+/t12-/m1/s1",CCCCCC[C@@H](C)/C=C(C)/C=C/C(N)=O,C14H25NO,,223.19361442,SQTPXUBCYVVRHH,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Halichondria japonica,119451.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Suberitida'],['Halichondriidae'],['Unknown'],['Halichondria'],['Halichondria japonica'],2,3,5.718301773071289 3393,2518,-1,,,,0.0,MS1_match,YJWLCIANOBCQGW-HZJYTTRNSA-N,"InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,C25H39NO,pos_1_minus1proton1calcium,369.303164868,YJWLCIANOBCQGW,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3394,2511,-1,,,,0.0,MS1_match,OJMMVQQUTAEWLP-UHFFFAOYSA-N,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,C18H34N2O6S,pos_1_1proton1ethylamine,406.213757808,OJMMVQQUTAEWLP,Carbohydrates,Aminosugars and aminoglycosides,Aminoglycosides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3395,2511,-1,,,,0.0,MS1_match,OJMMVQQUTAEWLP-UHFFFAOYSA-N,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,C18H34N2O6S,pos_1_1proton1ethylamine,406.213757808,OJMMVQQUTAEWLP,Carbohydrates,Aminosugars and aminoglycosides,Aminoglycosides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3396,2510,749,Amino acids and Peptides,Small peptides,Aminoacids,0.6329232,ISDB,QEFRNWWLZKMPFJ-MFXDVPHUSA-N,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1",C[S@+]([O-])CC[C@H](N)C(=O)O,C5H11NO3S,,165.045964212,QEFRNWWLZKMPFJ,Amino acids and Peptides,Small peptides,Aminoacids,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,9.031692743301392 3397,2506,617,Amino acids and Peptides,Oligopeptides,Atisane diterpenoids,0.5117686,ISDB,KFTJQBMBWGAXNI-HCLFTBTMSA-N,"InChI=1S/C27H34O2/c1-24(2)21-11-13-27-12-10-20(26(4,29)17-27)15-22(27)25(21,3)16-19(23(24)28)14-18-8-6-5-7-9-18/h5-10,12,14,20-22,29H,11,13,15-17H2,1-4H3/b19-14+/t20-,21+,22-,25+,26-,27+/m0/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H34O2,,390.255880328,KFTJQBMBWGAXNI,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,3,7.547074317932129 3398,2502,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1sodium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3399,2499,52,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,NGFMICBWJRZIBI-UJPOAAIJSA-N,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O7,pos_1_1proton1methanol,286.105252916,NGFMICBWJRZIBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3400,2499,52,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,ZLSPFPMOZWBGKH-UHFFFAOYSA-O,"InChI=1S/C15H21NO5/c1-16(2,3)10-15(19)21-14(18)8-6-11-5-7-12(17)13(9-11)20-4/h5-9,15,19H,10H2,1-4H3/p+1",COc1cc(C=CC(=O)OC(O)C[N+](C)(C)C)ccc1O,C15H22NO5+,pos_1_1sodium,296.14924922409,ZLSPFPMOZWBGKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3401,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.251298189163208 3402,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,10.251298189163208 3403,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,2,10.251298189163208 3404,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,2,10.251298189163208 3405,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.251298189163208 3406,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,2,10.251298189163208 3407,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,10.251298189163208 3408,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,2,10.251298189163208 3409,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,10.251298189163208 3410,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,10.251298189163208 3411,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,10.251298189163208 3412,2498,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,10.251298189163208 3413,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3414,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3415,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3416,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3417,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3418,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3419,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 3420,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3421,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 3422,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3423,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0 3424,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 3425,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3426,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0 3427,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 3428,2496,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3429,2494,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.31214756,ISDB,YNBJXCBPPYCLMH-UHFFFAOYSA-N,"InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-10-11-14(17)12(2)15-13(3)16/h6-7,12,14,17H,4-5,8-11H2,1-3H3,(H,15,16)",CCCC=CCCCCC(O)C(C)NC(C)=O,C14H27NO2,,241.204179104,YNBJXCBPPYCLMH,,,,Clavelina phlegraea,850955.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina oblonga'],2,0,3.2485902309417725 3430,2494,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.31214756,ISDB,YNBJXCBPPYCLMH-XBWLEZLWSA-N,"InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-10-11-14(17)12(2)15-13(3)16/h6-7,12,14,17H,4-5,8-11H2,1-3H3,(H,15,16)/b7-6-/t12-,14+/m1/s1",CCC/C=C\CCCC[C@H](O)[C@@H](C)NC(C)=O,C14H27NO2,,241.204179104,YNBJXCBPPYCLMH,,,,Clavelina oblonga,850955.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina oblonga'],2,0,3.2485902309417725 3431,2493,-1,,,,0.0,MS1_match,WADMTJKRYLAHQV-GYVNTCMOSA-N,"InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28-,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C,C29H50O5,pos_1_1proton1ethylamine,478.3658247,WADMTJKRYLAHQV,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3432,2492,522,Terpenoids,Triterpenoids,Ursane and Taraxastane triterpenoids,0.0,MS1_match,PHFUCJXOLZAQNH-OTMOLZNZSA-N,"InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1",CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C,C32H50O4,pos_2MMg,498.3709100799999,PHFUCJXOLZAQNH,Terpenoids,Triterpenoids,Ursane and Taraxastane triterpenoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 3433,2492,522,Terpenoids,Triterpenoids,Ursane and Taraxastane triterpenoids,0.0,MS1_match,PHFUCJXOLZAQNH-OTMOLZNZSA-N,"InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1",CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C,C32H50O4,pos_2MMg,498.3709100799999,PHFUCJXOLZAQNH,Terpenoids,Triterpenoids,Ursane and Taraxastane triterpenoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 3434,2490,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3435,2489,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3436,2489,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 3437,2489,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 3438,2489,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,pos_1_1proton1dmso,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3439,2489,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 3440,2489,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 3441,2489,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3442,2489,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3443,2486,-1,,,,0.0,MS1_match,DGUIKAVSMBLZCL-MKSLXUROSA-N,"InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1",C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C,C20H28O3,pos_2MHNH3,316.203844756,DGUIKAVSMBLZCL,Terpenoids,Diterpenoids,Cassane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3444,2482,49,Alkaloids,Lysine alkaloids,Dicarboxylic acids,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_1_1proton1isopropanol,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3445,2479,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,AZXBADPWXOWMKQ-ZETCQYMHSA-N,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1",N[C@@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O,C10H11NO5,pos_2_2proton3acetonitrile,225.063722452,AZXBADPWXOWMKQ,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 3446,2478,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.6867411,ISDB,DSFNZXRWOVOIGV-UHFFFAOYSA-N,"InChI=1S/C17H28/c1-6-15(4)11-9-13-17(8-3)14-10-12-16(5)7-2/h6,11-13H,1,7-10,14H2,2-5H3",C=CC(C)=CCC=C(CC)CCC=C(C)CC,C17H28,,232.219100896,DSFNZXRWOVOIGV,Fatty acids,Fatty acyls,Hydrocarbons,Myrmica scabrinodis,341457.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Formicidae'],['Myrmicini'],['Myrmica'],['Myrmica scabrinodis'],4,1,7.246964454650879 3447,2477,238,Shikimates and Phenylpropanoids,Aminosugars and aminoglycosides,Penicillins,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ammonium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 3448,2477,238,Shikimates and Phenylpropanoids,Aminosugars and aminoglycosides,Penicillins,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ammonium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 3449,2477,238,Shikimates and Phenylpropanoids,Aminosugars and aminoglycosides,Penicillins,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_1_1proton1ethylamine,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3450,2477,238,Shikimates and Phenylpropanoids,Aminosugars and aminoglycosides,Penicillins,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_1_1proton1ethylamine,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3451,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Sorbus cuspidata,3903537.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Maleae'],['Sorbus'],['Sorbus cuspidata'],4,2,7.091777324676514 3452,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Camptacra gracilis,895482.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Camptacra'],['Camptacra gracilis'],4,2,7.091777324676514 3453,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia hodgsonii,619949.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia hodgsonii'],4,2,7.091777324676514 3454,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia lamarum,288386.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia lamarum'],4,2,7.091777324676514 3455,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia subspicata,119662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia subspicata'],4,2,7.091777324676514 3456,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia nanchuanica,7051957.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia nanchuanica'],4,2,7.091777324676514 3457,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia fischeri,619951.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia fischeri'],4,2,7.091777324676514 3458,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia japonica,483666.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia japonica'],4,2,7.091777324676514 3459,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia dentata,1010107.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia dentata'],4,2,7.091777324676514 3460,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-JTQLQIEISA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m0/s1",C=C(C)[C@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia sagitta,1010113.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia sagitta'],4,2,7.091777324676514 3461,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia dolichobotrys,619961.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia dolichobotrys'],4,2,7.091777324676514 3462,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-UHFFFAOYSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3",C=C(C)C1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia odontomanes,7610300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia odontomanes'],4,2,7.091777324676514 3463,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-JTQLQIEISA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m0/s1",C=C(C)[C@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Fallopia multiflora var. ciliinervis,362471.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Polygonaceae'],['Polygoneae'],['Fallopia'],['Fallopia multiflora'],4,2,7.091777324676514 3464,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.091777324676514 3465,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia veitchiana,240222.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia veitchiana'],4,2,7.091777324676514 3466,2476,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia,515694.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Unknown'],4,2,7.091777324676514 3467,2475,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_1_1sodium,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 3468,2474,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3469,2473,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-QHAYPTCMSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,C16H18O8,pos_1_1proton1ammonium,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3470,2473,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-OTCYKTEZSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O8,pos_1_1proton1ammonium,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3471,2473,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-QHAYPTCMSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,C16H18O8,pos_1_1proton1ammonium,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3472,2473,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-OTCYKTEZSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O8,pos_1_1proton1ammonium,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3473,2473,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1proton1methanol,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3474,2473,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ethylamine,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3475,2473,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ethylamine,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3476,2473,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ethylamine,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 3477,2473,-1,,,,0.0,MS1_match,YUDPTGPSBJVHCN-YJUJGKJLSA-N,"InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16?/m1/s1",Cc1cc(=O)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C16H18O8,pos_1_1proton1ammonium,338.100167536,YUDPTGPSBJVHCN,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3478,2473,-1,,,,0.0,MS1_match,BNOTVQGTWXPTHW-VUDGCMKMSA-N,"InChI=1S/C16H18O8/c1-21-12-8-10(4-6-11(12)17)5-7-14(18)24-13(16(20)23-3)9-15(19)22-2/h4-8,13,17H,9H2,1-3H3/b7-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OC,C16H18O8,pos_1_1proton1ammonium,338.100167536,BNOTVQGTWXPTHW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3479,2472,-1,,,,0.649376,ISDB,FHRYFVKKDRFMLY-YWEYNIOJSA-N,"InChI=1S/C11H11NO5/c1-17-11(16)8(12-6-13)4-7-2-3-9(14)10(15)5-7/h2-6,14-15H,1H3,(H,12,13)/b8-4-",COC(=O)/C(=C/c1ccc(O)c(O)c1)NC=O,C11H11NO5,,237.063722452,FHRYFVKKDRFMLY,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Penicillium oxalicum,298795.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Penicillium'],['Penicillium oxalicum'],1,0,3.597503900527954 3480,2471,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,BOTWFXYSPFMFNR-PYDDKJGSSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 3481,2471,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,BOTWFXYSPFMFNR-PYDDKJGSSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3482,2471,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,BOTWFXYSPFMFNR-PYDDKJGSSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3483,2471,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,BOTWFXYSPFMFNR-PYDDKJGSSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3484,2471,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,BOTWFXYSPFMFNR-PFIWFTBQSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m0/s1",C/C(=C\CO)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,0,6.0 3485,2469,234,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton1ethylamine,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3486,2469,234,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton1ethylamine,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3487,2469,234,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1isopropanol,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3488,2468,22,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,pos_1_1proton,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3489,2468,22,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,pos_1_1proton,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3490,2467,86,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.42123023,ISDB,AUJXJFHANFIVKH-UHFFFAOYSA-N,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3",COC(=O)C=Cc1ccc(O)c(OC)c1,C11H12O4,,208.073558864,AUJXJFHANFIVKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,9.184920907020569 3491,2465,113,Alkaloids,Fatty acyls,Hydrocarbons,0.48316634,ISDB,JILCEWWZTBBOFS-UHFFFAOYSA-N,"InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3",CNc1c(C)n(C)n(-c2ccccc2)c1=O,C12H15N3O,,217.1215121,JILCEWWZTBBOFS,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,3.4326653480529785 3492,2464,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.36780235,ISDB,UKJNXTVDKHBUGX-UHFFFAOYSA-N,"InChI=1S/C14H18O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h3,5,10,12,15-16H,1,7,9,11,13-14H2",OCC=CC#CC#CCC=CCCCCO,C14H18O2,,218.130679816,UKJNXTVDKHBUGX,Fatty acids,Fatty acyls,Fatty alcohols,Centaurea ruthenica,337133.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Rhaponticoides'],['Rhaponticoides ruthenica'],4,2,6.471209406852722 3493,2464,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.36780235,ISDB,UKJNXTVDKHBUGX-UHFFFAOYSA-N,"InChI=1S/C14H18O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h3,5,10,12,15-16H,1,7,9,11,13-14H2",OCC=CC#CC#CCC=CCCCCO,C14H18O2,,218.130679816,UKJNXTVDKHBUGX,Fatty acids,Fatty acyls,Fatty alcohols,Rhaponticoides ruthenica,337133.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Rhaponticoides'],['Rhaponticoides ruthenica'],4,2,6.471209406852722 3494,2463,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,JQOHKCDMINQZRV-WDSKDSINSA-N,"InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1",NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C9H15N3O4,pos_2MH,229.10625596,JQOHKCDMINQZRV,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 3495,2460,-1,,,,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3496,2460,-1,,,,0.0,MS1_match,SRSPQXBFDCGXIZ-JTQLQIEISA-N,"InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1",N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O,C12H17N3O4,pos_1_1sodium1acetonitrile,267.121906024,SRSPQXBFDCGXIZ,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3497,2458,-1,,,,0.0,MS1_match,JLDIWYKSFMPIDW-UHFFFAOYSA-N,"InChI=1S/C20H40O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h21H,1-19H2,(H,22,23)",O=C(O)CCCCCCCCCCCCCCCCCCCO,C20H40O3,pos_1_1proton1acetonitrile,328.29774514,JLDIWYKSFMPIDW,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3498,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus unguiculatus,362065.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus unguiculatus'],1,3,3.3568166494369507 3499,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus coruscus,362065.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus unguiculatus'],1,3,3.3568166494369507 3500,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.3568166494369507 3501,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.3568166494369507 3502,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Halocynthia roretzi,672826.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Pyuridae'],['Unknown'],['Halocynthia'],['Halocynthia roretzi'],1,3,3.3568166494369507 3503,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Styela plicata,750985.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Styela'],['Styela plicata'],1,3,3.3568166494369507 3504,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Botryllus schlosseri,487091.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Botryllus'],['Botryllus schlosseri'],1,3,3.3568166494369507 3505,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Ciona intestinalis,744224.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Cionidae'],['Unknown'],['Ciona'],['Ciona intestinalis'],1,3,3.3568166494369507 3506,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Styela clava,750983.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Styela'],['Styela clava'],1,3,3.3568166494369507 3507,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Aplidium pliciferum,861221.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Polyclinidae'],['Unknown'],['Aplidium'],['Aplidium pliciferum'],1,3,3.3568166494369507 3508,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus edulis,499751.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus edulis'],1,3,3.3568166494369507 3509,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Asterias amurensis,721266.0,['Eukaryota'],['Metazoa'],['Echinodermata'],['Asteroidea'],['Forcipulatida'],['Asteriidae'],['Unknown'],['Asterias'],['Asterias amurensis'],1,3,3.3568166494369507 3510,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Patiria pectinifera,977093.0,['Eukaryota'],['Metazoa'],['Echinodermata'],['Asteroidea'],['Valvatida'],['Asterinidae'],['Unknown'],['Patiria'],['Patiria pectinifera'],1,3,3.3568166494369507 3511,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Fusinus perplexus,2898055.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Gastropoda'],['Neogastropoda'],['Fasciolariidae'],['Unknown'],['Fusinus'],['Fusinus perplexus'],1,3,3.3568166494369507 3512,2454,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-ALQDXPNJSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13?,19-14+,28-15?,29-16+,30-18?,31-20+,36-24-",CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C1(C)CC(O)CC1(C)C,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus californianus,1025558.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus californianus'],1,3,3.3568166494369507 3513,2453,-1,,,,0.46744394,ISDB,DSOAOEFDXTZFDT-UHFFFAOYSA-N,"InChI=1S/C13H23NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h7-12,15-16H,4-6H2,1-3H3",CCC(C)C(=O)OC1C(O)C2CC(O)CC1N2C,C13H23NO4,,257.162708216,DSOAOEFDXTZFDT,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura stramonium,822825.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura stramonium'],4,0,5.869775772094727 3514,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 3515,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IJFXRHURBJZNAO-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1cccc(O)c1,C7H6O3,pos_1_1proton,138.031694052,IJFXRHURBJZNAO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3516,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 3517,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5 3518,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,1,6.5 3519,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 3520,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 3521,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 3522,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3523,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3524,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 3525,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 3526,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tatarica,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,1,6.5 3527,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tataria,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,1,6.5 3528,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5 3529,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,1,6.5 3530,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3531,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 3532,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 3533,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3534,2452,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IBGBGRVKPALMCQ-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",O=Cc1ccc(O)c(O)c1,C7H6O3,pos_1_1proton,138.031694052,IBGBGRVKPALMCQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 3535,2446,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MCH3CNNa,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 3536,2446,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MCH3CNNa,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3537,2446,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1sodium1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3538,2444,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.22746018,ISDB,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.409840703010559 3539,2442,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1sodium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3540,2442,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1sodium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3541,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3542,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3543,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3544,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3545,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3546,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3547,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 3548,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3549,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 3550,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3551,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0 3552,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 3553,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3554,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0 3555,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0 3556,2441,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3557,2439,-1,,,,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_1_1proton,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3558,2436,159,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.24935198,ISDB,LEKZSODPLNANJP-ZSNUMUKESA-N,"InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1",C=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12,C25H40,,340.31300128,LEKZSODPLNANJP,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,Aspergillus clavatus,550765.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus clavatus'],1,3,3.497407913208008 3559,2430,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3560,2430,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,YMDXZJFXQJVXBF-STHAYSLISA-N,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",C[C@@H]1O[C@@H]1P(=O)(O)O,C3H7O4P,pos_1_1proton1ethylamine,138.008195334,YMDXZJFXQJVXBF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3561,2428,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1sodium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3562,2427,122,Polyketides,Cyclic polyketides,Furans,0.0,MS1_match,YVBAUDVGOFCUSG-UHFFFAOYSA-N,"InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3",CCCCCc1ccco1,C9H14O,pos_2MH,138.104465068,YVBAUDVGOFCUSG,Polyketides,Cyclic polyketides,Furans,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 3563,2426,-1,,,,0.2234888,ISDB,PGYAYSRVSAJXTE-UHFFFAOYSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3",CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C,C40H56O4,,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.893955171108246 3564,2426,-1,,,,0.2234888,ISDB,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.893955171108246 3565,2426,-1,,,,0.2234888,ISDB,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.893955171108246 3566,2426,-1,,,,0.2234888,ISDB,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.893955171108246 3567,2425,-1,,,,0.0,MS1_match,XCTHZFGSVQBHBW-IUCAKERBSA-N,"InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O,C11H22N2O3,pos_1_1proton,230.163042564,XCTHZFGSVQBHBW,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3568,2425,-1,,,,0.0,MS1_match,YYIUHLPAZILPSG-SMILAEQMSA-N,"InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1",CC(=O)O[C@H]1CCN2C[C@@H](N)CCC12,C10H18N2O2,pos_1_1proton1methanol,198.136827816,YYIUHLPAZILPSG,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3569,2424,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5985496,ISDB,VRPRIAVYSREHAN-UHFFFAOYSA-N,"InChI=1S/C18H30/c1-3-4-5-6-7-8-9-11-14-17(2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3",CCCCCCCCCCC(C)c1ccccc1,C18H30,,246.23475096,VRPRIAVYSREHAN,,,,Acca sellowiana,9529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Myrteae'],['Acca'],['Acca sellowiana'],1,0,3.394198417663574 3570,2423,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3571,2423,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,"InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)",Cc1cc2nc3nc(O)nc(O)c3nc2cc1C,C12H10N4O2,pos_1_1sodium1acetonitrile,242.08037556,ZJTJUVIJVLLGSP,Alkaloids,Anthranilic acid alkaloids,Phenazine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3572,2422,33,Amino acids and Peptides,Small peptides,Aminoacids,0.68378854,ISDB,RFCVXVPWSPOMFJ-STQMWFEESA-N,"InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,C15H22N2O3,,278.163042564,RFCVXVPWSPOMFJ,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.735154151916504 3573,2419,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ethylamine,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3574,2419,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ethylamine,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3575,2418,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5 3576,2418,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 3577,2418,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)",CCCCCCC=CCCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 3578,2418,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,NJTVGRDDFBKQLU-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(H,17,18)",CCCCCCCC=CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,NJTVGRDDFBKQLU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3579,2417,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,IXODJGLAVBPVSW-UHFFFAOYSA-N,"InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,26,27)",CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1,C25H43NO,pos_1_minus1proton1magnesium,373.334464996,IXODJGLAVBPVSW,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 3580,2415,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,GKHCBYYBLTXYEV-UJPOAAIJSA-N,"InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1",OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,C13H18O6,pos_1_1proton1isopropanol,270.110338296,GKHCBYYBLTXYEV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3581,2415,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,KDXKERNSBIXSRK-UHFFFAOYSA-N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)",NCCCCC(N)C(=O)O,C6H14N2O2,pos_2MK,146.105527688,KDXKERNSBIXSRK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3582,2415,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,KDXKERNSBIXSRK-YFKPBYRVSA-N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",NCCCC[C@H](N)C(=O)O,C6H14N2O2,pos_2MK,146.105527688,KDXKERNSBIXSRK,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 3583,2415,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,KDXKERNSBIXSRK-UHFFFAOYSA-N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)",NCCCCC(N)C(=O)O,C6H14N2O2,pos_2MK,146.105527688,KDXKERNSBIXSRK,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3584,2414,195,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-RPXSYWBFSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola rosea,914930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola rosea'],4,3,6.365814387798309 3585,2414,195,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-RPXSYWBFSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola sachalinensis,581648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola sachalinensis'],4,3,6.365814387798309 3586,2414,195,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-UHFFFAOYSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3",CC(=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola crenulata,1024602.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola crenulata'],4,3,6.365814387798309 3587,2412,-1,,,,0.0,MS1_match,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,pos_1_1proton1methanol,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3588,2412,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1proton,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3589,2412,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1proton,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 3590,2408,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,WRLCNNSWESNISL-UHFFFAOYSA-O,"InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1",C[N+](C)(C)CCOC(=O)C=Cc1ccc(O)cc1,C14H20NO3+,pos_2MHCH3CN,250.14376992009,WRLCNNSWESNISL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 3591,2402,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3592,2402,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3593,2402,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3594,2402,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3595,2402,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 3596,2402,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3597,2402,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3598,2402,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 3599,2402,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3600,2402,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3601,2402,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3602,2402,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3603,2402,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3604,2402,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3605,2402,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3606,2402,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3607,2402,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3608,2402,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3609,2400,541,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3610,2395,303,Fatty acids,Fatty acyls,Hydrocarbons,0.7375155,ISDB,JEBIMSVVDVTZIY-UHFFFAOYSA-N,"InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3",CCCCCC=CCC=CCCCCCCC=O,C17H30O,,250.22966558,JEBIMSVVDVTZIY,Fatty acids,Fatty acyls,Fatty aldehydes,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.950062036514282 3611,2394,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_2_1calcium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3612,2394,-1,,,,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton1methanol,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3613,2394,-1,,,,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton1ammonium,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3614,2394,-1,,,,0.0,MS1_match,KRGPXXHMOXVMMM-CIUDSAMLSA-N,"InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1",N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O,C12H21N3O6,pos_2MCa,303.143035392,KRGPXXHMOXVMMM,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3615,2394,-1,,,,0.0,MS1_match,KRGPXXHMOXVMMM-CIUDSAMLSA-N,"InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1",N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O,C12H21N3O6,pos_2MCa,303.143035392,KRGPXXHMOXVMMM,Amino acids and Peptides,Small peptides,Aminoacids,Lepidium draba,209750.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium draba'],6,0,6.0 3616,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3617,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 3618,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3619,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3620,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 3621,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 3622,2393,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1sodium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3623,2392,-1,,,,0.0,MS1_match,XWOBNBRUDDUEEY-UWVGGRQHSA-N,"InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C12H20N4O3,pos_1_1proton2acetonitrile,268.1535405,XWOBNBRUDDUEEY,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3624,2392,-1,,,,0.0,MS1_match,MKYUCBXUUSZMQB-MKZMYESJSA-N,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O,C18H32O5,pos_1_1sodium,328.224974124,MKYUCBXUUSZMQB,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3625,2391,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_2MHNH3,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 3626,2388,-1,,,,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1potassium,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3627,2388,-1,,,,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1potassium,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3628,2387,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MUFXDFWAJSPHIQ-XDTLVQLUSA-N,"InChI=1S/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C15H22N2O4,pos_2_2sodium,294.157957184,MUFXDFWAJSPHIQ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 3629,2387,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,QJKMCQRFHJRIPU-XDTLVQLUSA-N,"InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,C15H22N2O4,pos_2_2sodium,294.157957184,QJKMCQRFHJRIPU,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 3630,2386,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3631,2386,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3632,2385,-1,,,,0.0,MS1_match,SRBFZHDQGSBBOR-SQOUGZDYSA-N,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1",O[C@H]1[C@H](O)[C@H](O)OC[C@H]1O,C5H10O5,pos_2MK,150.05282342,SRBFZHDQGSBBOR,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3633,2385,-1,,,,0.0,MS1_match,PYMYPHUHKUWMLA-UOWFLXDJSA-N,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1",O=C[C@@H](O)[C@@H](O)[C@H](O)CO,C5H10O5,pos_2MK,150.05282342,PYMYPHUHKUWMLA,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3634,2385,-1,,,,0.0,MS1_match,GEZJVEGHJRPQEX-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O9,pos_1_1sodium,316.079432092,GEZJVEGHJRPQEX,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3635,2385,-1,,,,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1sodium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3636,2385,-1,,,,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1sodium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3637,2385,-1,,,,0.0,MS1_match,KVRUHZSAKSIVTD-JEUROIALSA-N,"InChI=1S/C13H16O9/c14-4-7-9(16)10(17)11(18)13(22-7)21-6-3-1-2-5(8(6)15)12(19)20/h1-3,7,9-11,13-18H,4H2,(H,19,20)/t7-,9-,10+,11-,13-/m1/s1",O=C(O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,C13H16O9,pos_1_1sodium,316.079432092,KVRUHZSAKSIVTD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3638,2383,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-PYTIZSGZSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,24?,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3639,2383,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 3640,2383,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 3641,2383,-1,,,,0.0,MS1_match,HGWRKIOMUDWHHZ-WJRKJMBXSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,HGWRKIOMUDWHHZ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3642,2383,-1,,,,0.0,MS1_match,AQQFWSYLUDMDBP-ODEMIOGVSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,AQQFWSYLUDMDBP,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 3643,2383,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 3644,2383,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3645,2383,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 3646,2383,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 3647,2383,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3648,2383,-1,,,,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_2MHNH3,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3649,2383,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_2MHNH3,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3650,2383,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_2MHNH3,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3651,2383,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 3652,2383,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 3653,2383,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 3654,2383,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-KMQBRCISSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 3655,2383,-1,,,,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_2MHNH3,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3656,2383,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0 3657,2381,-1,,,,0.57641244,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,0,4.305649757385254 3658,2380,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_2MHCH3CN,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3659,2380,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MHNH3,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3660,2380,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MHNH3,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3661,2380,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MHNH3,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3662,2380,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MHNH3,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3663,2380,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,PBLWZMSRSJTRHJ-NCIRKIHRSA-N,"InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C32H44O16,pos_1_1proton1ammonium,684.262935328,PBLWZMSRSJTRHJ,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3664,2379,-1,,,,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_minus1proton1iron,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3665,2379,-1,,,,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_minus1proton1iron,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3666,2379,-1,,,,0.0,MS1_match,CBMYJHIOYJEBSB-UHFFFAOYSA-N,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3",CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,C19H32O2,pos_1_minus1proton1iron,292.240230264,CBMYJHIOYJEBSB,Terpenoids,Steroids,Androstane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3667,2376,374,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.7402019,ISDB,PSJUKNBMBYBQSO-IKKZXAHCSA-N,"InChI=1S/C13H18O/c1-8-3-4-11-12(14)9(2)10-5-6-13(8,11)7-10/h8,10-11H,2-7H2,1H3/t8-,10+,11?,13-/m0/s1",C=C1C(=O)C2CC[C@H](C)[C@@]23CC[C@@H]1C3,C13H18O,,190.135765196,PSJUKNBMBYBQSO,Terpenoids,Sesquiterpenoids,,Chrysopogon zizanioides,281780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Andropogoneae'],['Chrysopogon'],['Chrysopogon zizanioides'],4,2,7.96080756187439 3668,2375,-1,,,,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1sodium1acetonitrile,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3669,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-UHFFFAOYSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0 3670,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 3671,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-UHFFFAOYSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 3672,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 3673,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Cakile arabica,59634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Cakile'],['Cakile arabica'],6,0,6.0 3674,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis cappadocica,234052.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis cappadocica'],6,0,6.0 3675,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0 3676,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Coincya longirostra,394036.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Coincya'],['Coincya longirostra'],6,0,6.0 3677,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eremobium aegyptiacum,371683.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Eremobium'],['Eremobium aegyptiacum'],6,0,6.0 3678,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Diplotaxis erucoides,883793.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 3679,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 3680,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 3681,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 3682,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,0,6.0 3683,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-HOQQJHGQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1",C=CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 3684,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0 3685,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Erucaria cakiloidea,632834.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria cakiloidea'],6,0,6.0 3686,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 3687,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 3688,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-UHFFFAOYSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3689,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3690,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GLVDENFASA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3691,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-UHFFFAOYSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dithyrea californica,359931.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dithyrea'],['Dithyrea californica'],6,0,6.0 3692,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 3693,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 3694,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3695,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 3696,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3697,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3698,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 3699,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0 3700,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0 3701,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0 3702,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0 3703,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0 3704,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0 3705,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 3706,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0 3707,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3708,2373,-1,,,,0.2460402,ISDB,UQBFECUQCTWGFC-RQSRHSMUSA-N,"InChI=1S/C36H60O3/c1-10-11-17-36(9,38)39-23-33(6)27-15-20-35(8)28(32(27,5)19-16-29(33)37)13-12-26-30-25(3)24(2)14-18-31(30,4)21-22-34(26,35)7/h11,17,24-28,30,38H,10,12-16,18-23H2,1-9H3/b17-11+/t24-,25+,26-,27-,28-,30+,31-,32+,33-,34-,35-,36?/m1/s1",CC/C=C/C(C)(O)OC[C@@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C,C36H60O3,,540.45424578,UQBFECUQCTWGFC,Terpenoids,Triterpenoids,Lupane triterpenoids,Momordica charantia,955521.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cucurbitales'],['Cucurbitaceae'],['Momordiceae'],['Momordica'],['Momordica charantia'],4,0,4.984160780906677 3709,2372,-1,,,,0.4997242,ISDB,IPGLKLMWYXMYAB-HNYVXQBRSA-N,"InChI=1S/C15H29NO/c1-3-5-7-8-9-11-13-16-14-15(17)12-10-6-4-2/h7-9,11,15-17H,3-6,10,12-14H2,1-2H3/b8-7+,11-9+/t15-/m1/s1",CCC/C=C/C=C/CNC[C@H](O)CCCCC,C15H29NO,,239.224914548,IPGLKLMWYXMYAB,Fatty acids,Fatty acyls,Fatty alcohols,Pseudodistoma,103241.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Unknown'],2,0,3.998896837234497 3710,2370,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 3711,2367,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.21672149,ISDB,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.866885960102081 3712,2366,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3713,2366,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 3714,2366,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3715,2366,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 3716,2366,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ethylamine,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3717,2366,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3718,2366,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 3719,2366,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3720,2365,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.6998403,ISDB,YJFOZRTWRVNHOG-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3",Cc1ccc(C)c2c1C=CCC2C,C13H16,,172.125200512,YJFOZRTWRVNHOG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Cistus creticus,595858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Cistaceae'],['Unknown'],['Cistus'],['Cistus creticus'],4,3,8.299361228942871 3721,2364,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1sodium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3722,2364,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3723,2363,-1,,,,0.0,MS1_match,BITYXLXUCSKTJS-UHFFFAOYSA-N,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",CC(C)C(O)(CC(=O)O)C(=O)O,C7H12O5,pos_1_1proton1acetonitrile,176.068473484,BITYXLXUCSKTJS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3724,2362,544,Fatty acids,Fatty acyls,Dicarboxylic acids,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3725,2361,-1,,,,0.0,MS1_match,BRYJSPGJWTUCLS-NXZHAISVSA-N,"InChI=1S/C20H18O7/c1-25-17-11-13(5-9-19(21)22)3-7-15(17)27-16-8-4-14(6-10-20(23)24)12-18(16)26-2/h3-12H,1-2H3,(H,21,22)(H,23,24)/b9-5+,10-6+",COc1cc(/C=C/C(=O)O)ccc1Oc1ccc(/C=C/C(=O)O)cc1OC,C20H18O7,pos_1_1proton1acetonitrile,370.1052529159999,BRYJSPGJWTUCLS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 3726,2361,-1,,,,0.0,MS1_match,ZZAJNFHIGVVCFT-UHFFFAOYSA-N,"InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)",NC(=O)c1c(O)cc2cc3cc4cccc(O)c4c(O)c3c(O)c2c1O,C19H13NO6,pos_1_1proton1isopropanol,351.074287136,ZZAJNFHIGVVCFT,Polyketides,Polycyclic aromatic polyketides,Tetracyclines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3727,2360,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1sodium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3728,2358,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.3218564,ISDB,,,,,,,PRBMFTCBZQEYOT,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.2874256372451782 3729,2357,-1,,,,0.0,MS1_match,RKEBXTALJSALNU-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,C35H36N4O5,pos_1_1proton,592.268570252,RKEBXTALJSALNU,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3730,2357,-1,,,,0.0,MS1_match,NSFSLUUZQIAOOX-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C,C35H36N4O5,pos_1_1proton,592.268570252,NSFSLUUZQIAOOX,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3731,2355,39,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,FDHFJXKRMIVNCQ-CQBRDPJOSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,FDHFJXKRMIVNCQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 3732,2355,39,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,CQIKWXUXPNUNDV-BJLCJBBZSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33+,37-,41+,51+/m1/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,CQIKWXUXPNUNDV,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3733,2355,39,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 3734,2355,39,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3735,2353,-1,,,,0.0,MS1_match,BDJRBEYXGGNYIS-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",O=C(O)CCCCCCCC(=O)O,C9H16O4,pos_2MHNH3,188.104858992,BDJRBEYXGGNYIS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3736,2353,-1,,,,0.0,MS1_match,BDJRBEYXGGNYIS-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",O=C(O)CCCCCCCC(=O)O,C9H16O4,pos_2MHNH3,188.104858992,BDJRBEYXGGNYIS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3737,2353,-1,,,,0.0,MS1_match,TVWOTZQAXZHSLO-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)",CC(CCC(=O)O)CC(C)C(=O)O,C9H16O4,pos_2MHNH3,188.104858992,TVWOTZQAXZHSLO,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3738,2351,244,Fatty acids,Steroids,Estrane steroids,0.40456343,ISDB,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.118253707885742 3739,2350,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,pos_1_1proton1isopropanol,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 3740,2344,-1,,,,0.0,MS1_match,YRKLGWOHYXIKSF-UHFFFAOYSA-N,"InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)",O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H16N2O5,pos_1_1proton1isopropanol,304.105921612,YRKLGWOHYXIKSF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3741,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,0,2.197189688682556 3742,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,0,2.197189688682556 3743,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,0,2.197189688682556 3744,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,0,2.197189688682556 3745,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,0,2.197189688682556 3746,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.197189688682556 3747,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,0,2.197189688682556 3748,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,0,2.197189688682556 3749,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,0,2.197189688682556 3750,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,0,2.197189688682556 3751,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.197189688682556 3752,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.197189688682556 3753,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,0,2.197189688682556 3754,2343,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,0,2.197189688682556 3755,2342,-1,,,,0.24084876,ISDB,ZINZVEYXHGBFCB-VIFPVBQESA-N,"InChI=1S/C10H11NO2S/c1-12-8-4-2-7(3-5-8)9-6-11-10(14)13-9/h2-5,9H,6H2,1H3,(H,11,14)/t9-/m0/s1",COc1ccc([C@@H]2CN=C(S)O2)cc1,C10H11NO2S,,209.051049592,ZINZVEYXHGBFCB,Shikimates and Phenylpropanoids,,,Arabis hirsuta,550043.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis hirsuta'],6,0,6.963395059108734 3756,2341,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.5163479,ISDB,VQDBNKDJNJQRDG-UHFFFAOYSA-N,"InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3",CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,C12H20N2O3,,240.1473925,VQDBNKDJNJQRDG,Alkaloids,,,Caenorhabditis elegans,395048.0,['Eukaryota'],['Metazoa'],['Nematoda'],['Chromadorea'],['Rhabditida'],['Rhabditidae'],['Unknown'],['Caenorhabditis'],['Caenorhabditis elegans'],1,1,3.5653915405273438 3757,2340,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,MQBQGJJLRUWJMZ-URRCMRDSSA-N,"InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3/b3-2+/t10-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C16H20O10,pos_1_1proton1ammonium,372.10564684,MQBQGJJLRUWJMZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3758,2339,-1,,,,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_2MMg,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 3759,2339,-1,,,,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_2MMg,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 3760,2338,-1,,,,0.26919392,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,0,2.0767756700515747 3761,2338,-1,,,,0.26919392,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,0,2.0767756700515747 3762,2338,-1,,,,0.26919392,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula japonica,920654.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula japonica'],1,0,2.0767756700515747 3763,2338,-1,,,,0.26919392,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula sandai,920655.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula sandai'],1,0,2.0767756700515747 3764,2336,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.75932735,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,3,8.537309408187866 3765,2335,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.77705246,ISDB,SNIUTNKNNXNVFA-UHFFFAOYSA-N,"InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H2,21,22)",CCCCCCCCCCCCCCCC=CC=CC(N)=O,C20H37NO,,307.287514804,SNIUTNKNNXNVFA,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,4.108209848403931 3766,2333,-1,,,,0.0,MS1_match,CBYQHFBHSMAGBU-UHFFFAOYSA-N,"InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)",CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C22H37NO,pos_2MCa,331.287514804,CBYQHFBHSMAGBU,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3767,2331,48,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,HASDUOHKNMHNJA-GDLVSTOPSA-N,"InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O,C12H17NO8,pos_1_1proton1isopropanol,303.095416504,HASDUOHKNMHNJA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3768,2328,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,WRLCNNSWESNISL-UHFFFAOYSA-O,"InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1",C[N+](C)(C)CCOC(=O)C=Cc1ccc(O)cc1,C14H20NO3+,pos_2MHNH3,250.14376992009,WRLCNNSWESNISL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 3769,2323,-1,,,,0.7414634,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.965853691101074 3770,2323,-1,,,,0.7414634,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.965853691101074 3771,2323,-1,,,,0.7414634,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.965853691101074 3772,2317,8,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FYSSBMZUBSBFJL-UHFFFAOYSA-N,"InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)",CCCCCCCC(O)CC(=O)O,C10H20O3,pos_1_1proton1ethylamine,188.1412445,FYSSBMZUBSBFJL,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3773,2315,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MCa,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 3774,2315,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MCa,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 3775,2313,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.21856222,ISDB,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.8742488622665405 3776,2311,-1,,,,0.0,MS1_match,FNEZYOAZUSZZKH-UHFFFAOYSA-N,"InChI=1S/C24H26O12/c1-33-17-10-14(5-6-15(17)26)23(30)20(12-25)35-16-7-3-13(9-18(16)34-2)4-8-22(29)36-19(24(31)32)11-21(27)28/h3-10,19-20,23,25-26,30H,11-12H2,1-2H3,(H,27,28)(H,31,32)",COc1cc(C(O)C(CO)Oc2ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc2OC)ccc1O,C24H26O12,pos_1_1sodium,506.1424262719999,FNEZYOAZUSZZKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3777,2310,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3778,2310,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3779,2310,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3780,2310,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3781,2310,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 3782,2310,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3783,2310,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3784,2310,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 3785,2310,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3786,2310,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3787,2310,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3788,2310,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 3789,2310,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3790,2310,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3791,2310,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3792,2310,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3793,2310,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3794,2310,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3795,2309,-1,,,,0.0,MS1_match,NSHPHXHGRHSMIK-JRIKCGFMSA-N,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,C20H29NO5S,pos_1_minus1proton2sodium,395.176644028,NSHPHXHGRHSMIK,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3796,2308,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.75744766,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,5.029790639877319 3797,2307,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3798,2307,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3799,2307,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3800,2307,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3801,2307,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1potassium,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3802,2307,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1potassium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 3803,2307,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1potassium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 3804,2306,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.52736986,ISDB,ZYHHDRRWYJNBAN-PHUNFMHTSA-N,"InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3/t6?,10-/m1/s1",CC1=CC(=O)CC(C)(C)C1=C=C[C@@H](C)O,C13H18O2,,206.130679816,ZYHHDRRWYJNBAN,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,2,7.1094794273376465 3805,2305,-1,,,,0.5929404,ISDB,QJKMCQRFHJRIPU-XDTLVQLUSA-N,"InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,C15H22N2O4,,294.157957184,QJKMCQRFHJRIPU,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.371761560440063 3806,2304,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,IQFYYKKMVGJFEH-XLPZGREQSA-N,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,C10H14N2O5,pos_2_2proton2acetonitrile,242.090271548,IQFYYKKMVGJFEH,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3807,2304,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,IQFYYKKMVGJFEH-XLPZGREQSA-N,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,C10H14N2O5,pos_2_2proton2acetonitrile,242.090271548,IQFYYKKMVGJFEH,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3808,2303,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,RKSTWDZUIGHKJJ-INIZCTEOSA-N,"InChI=1S/C16H34O3/c17-14-10-6-3-1-2-4-8-12-16(19)13-9-5-7-11-15-18/h16-19H,1-15H2/t16-/m0/s1",OCCCCCCCCC[C@H](O)CCCCCCO,C16H34O3,pos_1_1proton1acetonitrile,274.250794948,RKSTWDZUIGHKJJ,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3809,2300,480,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,0.0,MS1_match,AXDNONFPXLVMOY-UHFFFAOYSA-N,"InChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3",CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC,C19H30O3,pos_1_1proton1ethylamine,306.21949482,AXDNONFPXLVMOY,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3810,2298,128,Fatty acids,Fatty amides,Primary amides,0.6329743,ISDB,AMLDBWWQKYLAHJ-UHFFFAOYSA-N,"InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19)",CC(=O)NCCCCCCCCCCCCC(C)C,C17H35NO,,269.27186474,AMLDBWWQKYLAHJ,Fatty acids,Fatty amides,N-acyl amines,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],1,2,4.531897306442261 3811,2291,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.22209339,ISDB,,,,,,,DCGZAURDQLFITG,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8883735537528992 3812,2289,-1,,,,0.56068116,ISDB,,,,,,,NFVDEXJHCNKRNB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.242724657058716 3813,2285,432,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,AYGOSKULTISFCW-UHFFFAOYSA-N,"InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)",CCCCCCCCCCCCCCC(O)C(O)C(N)COP(=O)(O)O,C18H40NO6P,pos_1_1potassium,397.2593246299999,AYGOSKULTISFCW,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3814,2282,-1,,,,0.0,MS1_match,MUDSDYNRBDKLGK-UHFFFAOYSA-N,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",Cc1ccnc2ccccc12,C10H9N,pos_2MNa,143.073499288,MUDSDYNRBDKLGK,,,,Lepidium ruderale,629285.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium ruderale'],6,0,6.0 3815,2281,646,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,OINWOHIZFCLCPY-UHFFFAOYSA-N,"InChI=1S/C10H7NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4H,5H2,(H,12,13)",O=C(O)CC1=c2ccccc2=NC1=O,C10H7NO3,pos_1_1proton,189.042593084,OINWOHIZFCLCPY,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3816,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3817,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3818,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3819,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 3820,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 3821,2277,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1sodium,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3822,2274,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VHOLZZKNEBBHTH-YUMQZZPRSA-N,"InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H16N4O5,pos_1_1sodium,284.112069612,VHOLZZKNEBBHTH,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3823,2273,66,Terpenoids,Amino acid glycosides,Glucosinolates,0.42337844,ISDB,MXDYUQKBEOVZSA-DMLGPZFASA-N,"InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20)/t9-,10-,11+,12+,13-,15-/m0/s1",CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CS(=O)(=O)O)[C@@H]12,C15H22O6S,,330.113709424,MXDYUQKBEOVZSA,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Aucklandia lappa,772548.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Saussurea'],['Saussurea costus'],4,1,6.193513751029968 3824,2273,66,Terpenoids,Amino acid glycosides,Glucosinolates,0.42337844,ISDB,MXDYUQKBEOVZSA-DMLGPZFASA-N,"InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20)/t9-,10-,11+,12+,13-,15-/m0/s1",CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CS(=O)(=O)O)[C@@H]12,C15H22O6S,,330.113709424,MXDYUQKBEOVZSA,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Aucklandia costus,772548.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Saussurea'],['Saussurea costus'],4,1,6.193513751029968 3825,2273,66,Terpenoids,Amino acid glycosides,Glucosinolates,0.42337844,ISDB,MXDYUQKBEOVZSA-DMLGPZFASA-N,"InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20)/t9-,10-,11+,12+,13-,15-/m0/s1",CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CS(=O)(=O)O)[C@@H]12,C15H22O6S,,330.113709424,MXDYUQKBEOVZSA,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Saussurea costus,772548.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Saussurea'],['Saussurea costus'],4,1,6.193513751029968 3826,2271,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5606332,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.242532730102539 3827,2271,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5606332,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,8.242532730102539 3828,2271,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5606332,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.242532730102539 3829,2269,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 3830,2269,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3831,2269,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3832,2268,749,Amino acids and Peptides,Small peptides,Aminoacids,0.65016615,ISDB,QEFRNWWLZKMPFJ-MFXDVPHUSA-N,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1",C[S@+]([O-])CC[C@H](N)C(=O)O,C5H11NO3S,,165.045964212,QEFRNWWLZKMPFJ,Amino acids and Peptides,Small peptides,Aminoacids,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,9.100664615631104 3833,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,3,3.9456233978271484 3834,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,3,3.9456233978271484 3835,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,3.9456233978271484 3836,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,3,3.9456233978271484 3837,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,3,3.9456233978271484 3838,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,3.9456233978271484 3839,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,3,3.9456233978271484 3840,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,3,3.9456233978271484 3841,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,3,3.9456233978271484 3842,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,3,3.9456233978271484 3843,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,3.9456233978271484 3844,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,3,3.9456233978271484 3845,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,3,3.9456233978271484 3846,2266,462,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,3,3.9456233978271484 3847,2264,594,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,TWBYWOBDOCUKOW-UHFFFAOYSA-N,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",O=C(O)c1ccncc1,C6H5NO2,pos_1_1proton,123.0320284,TWBYWOBDOCUKOW,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3848,2264,594,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,PVNIIMVLHYAWGP-UHFFFAOYSA-N,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",O=C(O)c1cccnc1,C6H5NO2,pos_1_1proton,123.0320284,PVNIIMVLHYAWGP,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3849,2263,-1,,,,0.0,MS1_match,FDHFJXKRMIVNCQ-CQBRDPJOSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,FDHFJXKRMIVNCQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3850,2263,-1,,,,0.0,MS1_match,CQIKWXUXPNUNDV-BJLCJBBZSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33+,37-,41+,51+/m1/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,CQIKWXUXPNUNDV,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3851,2263,-1,,,,0.0,MS1_match,DQVGVYRSVYCJRR-AXRVZGOCSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,DQVGVYRSVYCJRR,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3852,2263,-1,,,,0.0,MS1_match,DQVGVYRSVYCJRR-AXRVZGOCSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,DQVGVYRSVYCJRR,Alkaloids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3853,2263,-1,,,,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3854,2263,-1,,,,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3855,2260,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_1_1proton1ammonium,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 3856,2259,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,NSHPHXHGRHSMIK-JRIKCGFMSA-N,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,C20H29NO5S,pos_2MCa,395.176644028,NSHPHXHGRHSMIK,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3857,2258,-1,,,,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MK,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3858,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3859,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 3860,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3861,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3862,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3863,2258,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3864,2258,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3865,2258,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3866,2258,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3867,2258,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3868,2258,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3869,2258,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3870,2258,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3871,2258,-1,,,,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MK,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3872,2258,-1,,,,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MK,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3873,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3874,2258,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1sodium,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3875,2256,-1,,,,0.5070414,ISDB,,,,,,,MZBGOCMCPKJJHA,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.028165578842163 3876,2254,8,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BZUNJUAMQZRJIP-UHFFFAOYSA-N,"InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)",O=C(O)CCCCCCCCCCCCCCO,C15H30O3,pos_1_1proton1ethylamine,258.21949482,BZUNJUAMQZRJIP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3877,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,KKADPXVIOXHVKN-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",O=C(O)C(=O)Cc1ccc(O)cc1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,KKADPXVIOXHVKN,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3878,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 3879,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3880,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 3881,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 3882,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 3883,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 3884,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5 3885,2250,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",CC(=O)Oc1ccccc1C(=O)O,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,BSYNRYMUTXBXSQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 3886,2248,-1,,,,0.4275242,ISDB,KYSLCKVHRWLFQJ-UHFFFAOYSA-N,"InChI=1S/C24H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h2-23H2,1H3",CCCCCCCCCCCCCCCCCCCC(=O)N1CCCC1,C24H47NO,,365.365765124,KYSLCKVHRWLFQJ,Fatty acids,Fatty amides,N-acyl amines,Piper amalago,383256.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper amalago'],4,0,5.710096836090088 3887,2244,505,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,OQMZNAMGEHIHNN-CMDGGOBGSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+",CCC(/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C,C29H46O,pos_1_1proton,410.354866092,OQMZNAMGEHIHNN,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3888,2244,505,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,OQMZNAMGEHIHNN-CMDGGOBGSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+",CCC(/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C,C29H46O,pos_1_1proton,410.354866092,OQMZNAMGEHIHNN,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3889,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 3890,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 3891,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3892,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 3893,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3894,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 3895,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 3896,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3897,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 3898,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3899,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 3900,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 3901,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 3902,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 3903,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3904,2239,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_1_1proton1isopropanol,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3905,2239,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_1_1proton1isopropanol,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3906,2239,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,UDFDXTXZIMXARD-IRXDYDNUSA-N,"InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1",COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)O)cc2OC)ccc1O,C18H20O8,pos_1_1proton1methanol,364.1158175999999,UDFDXTXZIMXARD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 3907,2238,396,Fatty acids,Fatty Acids and Conjugates,Acyclic monoterpenoids,0.5373921,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.149568319320679 3908,2238,396,Fatty acids,Fatty Acids and Conjugates,Acyclic monoterpenoids,0.5373921,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,9.149568319320679 3909,2238,396,Fatty acids,Fatty Acids and Conjugates,Acyclic monoterpenoids,0.5373921,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,9.149568319320679 3910,2237,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.7175107,ISDB,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.37004280090332 3911,2235,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.5379684,ISDB,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.651873588562012 3912,2234,113,Alkaloids,Fatty acyls,Hydrocarbons,0.45394343,ISDB,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.8157737255096436 3913,2232,31,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,CBYQHFBHSMAGBU-UHFFFAOYSA-N,"InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)",CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C22H37NO,pos_1_1proton1methanol,331.287514804,CBYQHFBHSMAGBU,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 3914,2229,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton1ammonium,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3915,2226,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,pos_1_1proton1ammonium,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3916,2225,22,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.37760794,ISDB,RVMHGPXKOGDQJZ-GVGIUZMMSA-N,"InChI=1S/C43H48O23/c1-16-29(49)33(53)36(56)41(61-16)60-15-26-31(51)35(55)40(43(64-26)65-39-32(52)28-22(47)12-20(45)13-24(28)62-38(39)18-5-7-19(44)8-6-18)66-42-37(57)34(54)30(50)25(63-42)14-59-27(48)10-4-17-3-9-21(46)23(11-17)58-2/h3-13,16,25-26,29-31,33-37,40-47,49-51,53-57H,14-15H2,1-2H3/b10-4+/t16-,25-,26-,29+,30-,31+,33+,34+,35-,36+,37+,40+,41-,42+,43+/m1/s1",COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)O[C@H](CO[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,,932.258637796,RVMHGPXKOGDQJZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brunfelsia grandiflora,298224.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Unknown'],['Brunfelsia'],['Brunfelsia grandiflora'],4,3,7.01043176651001 3917,2222,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,WRLCNNSWESNISL-UHFFFAOYSA-O,"InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1",C[N+](C)(C)CCOC(=O)C=Cc1ccc(O)cc1,C14H20NO3+,pos_2MHCH3CN,250.14376992009,WRLCNNSWESNISL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 3918,2217,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VQHSOMBJVWLPSR-WUJBLJFYSA-N,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,C12H24O11,pos_2_1proton1sodium,344.131861588,VQHSOMBJVWLPSR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3919,2216,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3920,2216,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 3921,2216,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 3922,2214,-1,,,,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1sodium,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3923,2212,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.62579215,ISDB,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.00316858291626 3924,2211,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3925,2211,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3926,2211,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 3927,2211,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 3928,2211,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 3929,2208,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1ammonium,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3930,2208,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1ammonium,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3931,2208,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1ammonium,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3932,2208,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1ammonium,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 3933,2207,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_1_1proton2acetonitrile,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3934,2204,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_2MNa,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3935,2204,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_2MNa,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 3936,2203,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1isopropanol,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3937,2203,-1,,,,0.0,MS1_match,MALNXHYEPCSPPU-UWVGGRQHSA-N,"InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1",N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C12H16N2O5,pos_1_minus1proton1magnesium,268.105921612,MALNXHYEPCSPPU,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 3938,2202,22,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.2893404,ISDB,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.657361626625061 3939,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3940,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3941,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 3942,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 3943,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 3944,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 3945,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 3946,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 3947,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 3948,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea plantaginea,3932630.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea plantaginea'],6,0,6.0 3949,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 3950,2201,-1,,,,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Cardamine cordifolia,757188.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine cordifolia'],6,0,6.0 3951,2200,-1,,,,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MH,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3952,2200,-1,,,,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MH,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3953,2200,-1,,,,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MH,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3954,2198,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 3955,2198,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 3956,2198,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 3957,2198,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3958,2198,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 3959,2198,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 3960,2198,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 3961,2198,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 3962,2197,-1,,,,0.3112117,ISDB,MWQCBVWCBTUPDQ-HZJYTTRNSA-N,"InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCO,C22H41NO2,,351.313729552,MWQCBVWCBTUPDQ,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,0,2.244846820831299 3963,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Glycine max,681762.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Glycine'],['Glycine max'],4,0,6.2929747104644775 3964,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Lobelia longisepala,3892819.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Campanulaceae'],['Unknown'],['Lobelia'],['Lobelia longisepala'],4,0,6.2929747104644775 3965,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-FQEVSTJZSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Hyoscyamus niger,822716.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus niger'],4,0,6.2929747104644775 3966,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Nauclea orientalis,559729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Naucleeae'],['Nauclea'],['Nauclea orientalis'],4,0,6.2929747104644775 3967,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Lathyrus oleraceus,359905.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Pisum'],['Pisum sativum'],4,0,6.2929747104644775 3968,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Pisum sativum,359905.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Pisum'],['Pisum sativum'],4,0,6.2929747104644775 3969,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Petasites tricholobus,47002.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Petasites'],['Petasites tricholobus'],4,0,6.2929747104644775 3970,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Saururus chinensis,154036.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Saururaceae'],['Unknown'],['Saururus'],['Saururus chinensis'],4,0,6.2929747104644775 3971,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Schisandra propinqua,1059404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Austrobaileyales'],['Schisandraceae'],['Unknown'],['Schisandra'],['Schisandra propinqua'],4,0,6.2929747104644775 3972,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-FQEVSTJZSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Ibervillea sonorae,970031.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cucurbitales'],['Cucurbitaceae'],['Coniandreae'],['Ibervillea'],['Ibervillea sonorae'],4,0,6.2929747104644775 3973,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Garcinia dulcis,311068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia dulcis'],4,0,6.2929747104644775 3974,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Trichosanthes tricuspidata,201406.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cucurbitales'],['Cucurbitaceae'],['Sicyoeae'],['Trichosanthes'],['Trichosanthes tricuspidata'],4,0,6.2929747104644775 3975,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-UHFFFAOYSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Aristolochia cucurbitifolia,708579.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Aristolochia'],['Aristolochia cucurbitifolia'],4,0,6.2929747104644775 3976,2195,-1,,,,0.5732437,ISDB,VBICKXHEKHSIBG-HXUWFJFHSA-N,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C21H42O4,,358.30830982399993,VBICKXHEKHSIBG,Fatty acids,Glycerolipids,Monoacylglycerols,Gynura japonica,5921027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Gynura'],['Gynura japonica'],4,0,6.2929747104644775 3977,2194,-1,,,,0.0,MS1_match,LDAXOIIEQDPAJA-YPAVVWTQSA-N,"InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,39,41H,1,9-11H2,2-7H3/t17-,21-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)OC)C3=C1NC(=C2)[C@@H](C)[C@@H]1CCC(=O)OC,C36H36N4O6,pos_1_1sodium,620.263484872,LDAXOIIEQDPAJA,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3978,2192,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6990551,ISDB,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.296220302581787 3979,2190,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 3980,2188,343,Shikimates and Phenylpropanoids,Coumarins,Monomeric stilbenes,0.38655406,ISDB,ANNNBEZJTNCXHY-NSCUHMNNSA-N,"InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+",COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O,C15H14O4,,258.089208928,ANNNBEZJTNCXHY,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.046216249465942 3981,2186,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.4362663,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.245065212249756 3982,2186,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.4362663,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.245065212249756 3983,2185,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,QYIXCDOBOSTCEI-UHFFFAOYSA-N,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3",CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C27H48O,pos_2MFe,388.370516156,QYIXCDOBOSTCEI,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3984,2185,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,QYIXCDOBOSTCEI-UHFFFAOYSA-N,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3",CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C27H48O,pos_2MFe,388.370516156,QYIXCDOBOSTCEI,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 3985,2182,113,Alkaloids,Fatty acyls,Hydrocarbons,0.563733,ISDB,HYVABZIGRDEKCD-UHFFFAOYSA-N,"InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)",CC(C)=CCNc1nc[nH]c2ncnc1-2,C10H13N5,,203.117095416,HYVABZIGRDEKCD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.754931926727295 3986,2180,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.24967988,ISDB,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.99871951341629 3987,2179,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.44020295,ISDB,XZYIQKMSOAQJCG-UHFFFAOYSA-N,"InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)",C[S+]([O-])CCCCCCCCC(=O)O,C10H20O3S,,220.1133155,XZYIQKMSOAQJCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.760811805725098 3988,2178,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 3989,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3990,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 3991,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5 3992,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3993,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 3994,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5 3995,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3996,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 3997,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 3998,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 3999,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4000,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4001,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4002,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4003,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4004,2176,260,Carbohydrates,Polyols,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4005,2175,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1sodium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4006,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.823166370391846 4007,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,1,9.823166370391846 4008,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,9.823166370391846 4009,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.823166370391846 4010,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-PDBXOOCHSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.823166370391846 4011,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,1,9.823166370391846 4012,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,9.823166370391846 4013,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,9.823166370391846 4014,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,1,9.823166370391846 4015,2173,51,Fatty acids,Fatty amides,N-acyl amines,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,9.823166370391846 4016,2172,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1sodium,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4017,2170,61,Fatty acids,Sphingolipids,Sphingoid bases,0.65488696,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.1195478439331055 4018,2168,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4019,2168,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 4020,2167,-1,,,,0.0,MS1_match,DGUIKAVSMBLZCL-MKSLXUROSA-N,"InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1",C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C,C20H28O3,pos_1_minus1proton1iron,316.203844756,DGUIKAVSMBLZCL,Terpenoids,Diterpenoids,Cassane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4021,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 4022,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 4023,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4024,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 4025,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 4026,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 4027,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4028,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 4029,2163,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1sodium,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 4030,2163,-1,,,,0.0,MS1_match,WRUFJWLVOQYPJF-UHFFFAOYSA-N,InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2,S=C=NCCCCSSCCCCN=C=S,C10H16N2S4,pos_1_1proton1isopropanol,292.019632512,WRUFJWLVOQYPJF,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 4031,2160,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8208526,ISDB,LBHQTVBKPMHICN-MDZDMXLPSA-N,"InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(N)=O,C20H39NO,,309.303164868,LBHQTVBKPMHICN,Fatty acids,Fatty amides,Primary amides,Streptomyces,772892.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Unknown'],0,1,3.7834103107452393 4032,2158,-1,,,,0.0,MS1_match,JKQXZKUSFCKOGQ-QAYBQHTQSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H56O2,pos_2_2proton,568.428031032,JKQXZKUSFCKOGQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4033,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-HPIWMWCCSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.428031032,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4034,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4035,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4036,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-DSQCMXEESA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.428031032,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4037,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4038,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4039,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-HPIWMWCCSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.428031032,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4040,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RTIVXWJOSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1",CC1=CC(O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4041,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 4042,2158,-1,,,,0.0,MS1_match,JKQXZKUSFCKOGQ-QAYBQHTQSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H56O2,pos_2_2proton,568.428031032,JKQXZKUSFCKOGQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4043,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-DSQCMXEESA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.428031032,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4044,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RTIVXWJOSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1",CC1=CC(O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4045,2158,-1,,,,0.0,MS1_match,JKQXZKUSFCKOGQ-QAYBQHTQSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H56O2,pos_2_2proton,568.428031032,JKQXZKUSFCKOGQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4046,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 4047,2154,-1,,,,0.0,MS1_match,SQVRNKJHWKZAKO-LUWBGTNYSA-N,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1",CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,C11H19NO9,pos_1_1proton1isopropanol,309.105981188,SQVRNKJHWKZAKO,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4048,2154,-1,,,,0.0,MS1_match,SHZGCJCMOBCMKK-PQMKYFCFSA-N,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1",C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,SHZGCJCMOBCMKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4049,2154,-1,,,,0.0,MS1_match,PNNNRSAQSRJVSB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6+/m0/s1",C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O,C6H12O5,pos_2MHCH3CN,164.068473484,PNNNRSAQSRJVSB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4050,2154,-1,,,,0.0,MS1_match,MPCAJMNYNOGXPB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,MPCAJMNYNOGXPB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4051,2154,-1,,,,0.0,MS1_match,CLSVEGLVXYAUSX-ARQDHWQXSA-N,"InChI=1S/C6H12O5/c1-10-5-3(7)2-11-6(9)4(5)8/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,CLSVEGLVXYAUSX,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4052,2154,-1,,,,0.0,MS1_match,UAXFCDNRLADBDZ-MOJAZDJTSA-N,"InChI=1S/C6H12O5/c1-10-5-4(8)3(7)2-11-6(5)9/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,UAXFCDNRLADBDZ,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4053,2154,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4054,2154,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4055,2154,-1,,,,0.0,MS1_match,BITYXLXUCSKTJS-UHFFFAOYSA-N,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",CC(C)C(O)(CC(=O)O)C(=O)O,C7H12O5,pos_2MHNH3,176.068473484,BITYXLXUCSKTJS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4056,2153,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4057,2153,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4058,2153,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4059,2153,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 4060,2153,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4061,2153,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4062,2152,31,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,RBKMRGOHCLRTLZ-KHPPLWFESA-N,"InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCCCC(=O)OC,C21H40O2,pos_1_1proton1acetonitrile,324.30283052,RBKMRGOHCLRTLZ,Fatty acids,Fatty esters,Wax monoesters,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,3,7.5 4063,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4064,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 4065,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4066,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 4067,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4068,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4069,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4070,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4071,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4072,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4073,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4074,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,0,6.0 4075,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,0,6.0 4076,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4077,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 4078,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0 4079,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0 4080,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0 4081,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0 4082,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0 4083,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0 4084,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4085,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 4086,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4087,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0 4088,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4089,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 4090,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 4091,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 4092,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 4093,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4094,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 4095,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 4096,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 4097,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 4098,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4099,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 4100,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4101,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4102,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4103,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4104,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4105,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4106,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4107,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,0,6.0 4108,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,0,6.0 4109,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4110,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0 4111,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 4112,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0 4113,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0 4114,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0 4115,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0 4116,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0 4117,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4118,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 4119,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4120,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0 4121,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4122,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 4123,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 4124,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 4125,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 4126,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 4127,2150,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1sodium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4128,2150,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1sodium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4129,2148,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4130,2148,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4131,2148,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4132,2148,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4133,2148,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,QLBZIZLLMNWTHG-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H",O=Cc1c[nH]c2cccc(O)c12,C9H7NO2,pos_1_1proton,161.047678464,QLBZIZLLMNWTHG,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4134,2143,137,Amino acids and Peptides,Small peptides,Aminoacids,0.83767205,ISDB,BCQYMCKNCJYKFA-SECBINFHSA-N,"InChI=1S/C12H13NO6/c14-8-3-1-7(2-4-8)11(17)13-9(12(18)19)5-6-10(15)16/h1-4,9,14H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m1/s1",O=C(O)CC[C@@H](NC(=O)c1ccc(O)cc1)C(=O)O,C12H13NO6,,267.074287136,BCQYMCKNCJYKFA,Amino acids and Peptides,Small peptides,Aminoacids,Anthoceros agrestis,199300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Anthocerotopsida'],['Anthocerotales'],['Anthocerotaceae'],['Unknown'],['Anthoceros'],['Anthoceros agrestis'],3,3,7.850688219070435 4135,2142,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SFJCKRJKEWLPTL-UHFFFAOYSA-N,"InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16)",NC(CC1C(=O)Nc2ccccc21)C(=O)O,C11H12N2O3,pos_1_1proton,220.084792244,SFJCKRJKEWLPTL,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4136,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4137,2141,-1,,,,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4138,2141,-1,,,,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4139,2141,-1,,,,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 4140,2141,-1,,,,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4141,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 4142,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_2MCa,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4143,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4144,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 4145,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_2MCa,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4146,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4147,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 4148,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4149,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4150,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 4151,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4152,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 4153,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4154,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4155,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 4156,2141,-1,,,,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4157,2141,-1,,,,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4158,2138,71,Alkaloids,Small peptides,Dipeptides,0.79548883,ISDB,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.681955337524414 4159,2137,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ethylamine,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4160,2137,-1,,,,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4161,2137,-1,,,,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4162,2137,-1,,,,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4163,2133,478,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,GKHCBYYBLTXYEV-UJPOAAIJSA-N,"InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1",OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,C13H18O6,pos_2_1magnesium,270.110338296,GKHCBYYBLTXYEV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4164,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum smithii,200263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum jeholense'],4,0,5.175084590911865 4165,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Meum athamanticum,322361.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Meum'],['Meum athamanticum'],4,0,5.175084590911865 4166,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Peucedanum ostruthium,435990.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Peucedanum'],['Peucedanum ostruthium'],4,0,5.175084590911865 4167,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Scutellaria baicalensis,795166.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Scutellaria'],['Scutellaria baicalensis'],4,0,5.175084590911865 4168,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum anthriscoides,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,0,5.175084590911865 4169,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum striatum,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,0,5.175084590911865 4170,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum chuanxiong,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,0,5.175084590911865 4171,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Oreocome striata,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,0,5.175084590911865 4172,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,0,5.175084590911865 4173,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Apium graveolens,2472.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Apium'],['Apium graveolens'],4,0,5.175084590911865 4174,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Petroselinum crispum,2485.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Petroselinum'],['Petroselinum crispum'],4,0,5.175084590911865 4175,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum tenuissimum,91096.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum tenuissimum'],4,0,5.175084590911865 4176,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Levisticum officinale,130944.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Levisticum'],['Levisticum officinale'],4,0,5.175084590911865 4177,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica gigas,941676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica gigas'],4,0,5.175084590911865 4178,2131,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica acutiloba,944552.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica acutiloba'],4,0,5.175084590911865 4179,2129,-1,,,,0.0,MS1_match,RIAAMQLODIETQE-UHFFFAOYSA-N,"InChI=1S/C6H9NO2S/c1-9-6(8)3-2-4-7-5-10/h2-4H2,1H3",COC(=O)CCCN=C=S,C6H9NO2S,pos_2MHCH3CN,159.035399528,RIAAMQLODIETQE,Fatty acids,Fatty esters,Wax monoesters,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 4180,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.913321852684021 4181,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,8.913321852684021 4182,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,8.913321852684021 4183,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,8.913321852684021 4184,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,8.913321852684021 4185,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.913321852684021 4186,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,8.913321852684021 4187,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,8.913321852684021 4188,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,8.913321852684021 4189,2128,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.913321852684021 4190,2126,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.649528,ISDB,YJFOZRTWRVNHOG-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3",Cc1ccc(C)c2c1C=CCC2C,C13H16,,172.125200512,YJFOZRTWRVNHOG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Cistus creticus,595858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Cistaceae'],['Unknown'],['Cistus'],['Cistus creticus'],4,3,8.098112106323242 4191,2125,131,Terpenoids,Steroids,Cardenolides,0.0,MS1_match,NIKHGUQULKYIGE-OTCXFQBHSA-N,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,C20H30O2,pos_1_minus1proton1iron,302.2245802,NIKHGUQULKYIGE,Terpenoids,Diterpenoids,Kaurane and Phyllocladane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4192,2125,131,Terpenoids,Steroids,Cardenolides,0.0,MS1_match,NIKHGUQULKYIGE-OTCXFQBHSA-N,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,C20H30O2,pos_1_minus1proton1iron,302.2245802,NIKHGUQULKYIGE,Terpenoids,Diterpenoids,Kaurane and Phyllocladane diterpenoids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,1,6.5 4193,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4194,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4195,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4196,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 4197,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4198,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4199,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4200,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4201,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 4202,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4203,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4204,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4205,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4206,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 4207,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4208,2123,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8269591,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.807836294174194 4209,2123,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8269591,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.807836294174194 4210,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4211,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 4212,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4213,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 4214,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4215,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4216,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 4217,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 4218,2121,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4219,2120,-1,,,,0.57941186,ISDB,HCDJTUMTMPSUBK-GXSJLCMTSA-N,"InChI=1S/C12H16O/c1-8-3-4-11-9(2)6-10(7-13)12(11)5-8/h5,7,9,11H,3-4,6H2,1-2H3/t9-,11+/m0/s1",CC1=CC2=C(C=O)C[C@H](C)[C@H]2CC1,C12H16O,,176.120115132,HCDJTUMTMPSUBK,Terpenoids,Sesquiterpenoids,,Artemisia baldshuanica,96263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia baldshuanica'],4,0,6.317647457122803 4220,2115,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ethylamine,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 4221,2113,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,YRKLGWOHYXIKSF-UHFFFAOYSA-N,"InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)",O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H16N2O5,pos_1_1proton1isopropanol,304.105921612,YRKLGWOHYXIKSF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4222,2111,-1,,,,0.0,MS1_match,LXNHXLLTXMVWPM-UHFFFAOYSA-N,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",Cc1ncc(CO)c(CO)c1O,C8H11NO3,pos_1_1sodium,169.073893212,LXNHXLLTXMVWPM,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4223,2111,-1,,,,0.0,MS1_match,SFLSHLFXELFNJZ-QMMMGPOBSA-N,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",NC[C@H](O)c1ccc(O)c(O)c1,C8H11NO3,pos_1_1sodium,169.073893212,SFLSHLFXELFNJZ,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4224,2109,162,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.7148625,ISDB,CKPBBEOJHAPPBT-UHFFFAOYSA-N,"InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,C21H44NO7P,,453.2855393779999,CKPBBEOJHAPPBT,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Asparagus officinalis,748359.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Asparagus'],['Asparagus officinalis'],4,3,8.359450101852417 4225,2108,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NVPJTXMOQCANSN-MRVPVSSYSA-N,"InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1",O=C(O)C[C@@H](OC(=O)c1ccccc1)C(=O)O,C11H10O6,pos_1_1proton1ammonium,238.04773804,NVPJTXMOQCANSN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 4226,2105,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1ethylamine,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4227,2105,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1ethylamine,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 4228,2104,92,Alkaloids,Anthranilic acid alkaloids,Megastigmanes,0.0,MS1_match,DFFPNQTWISHGLR-KMQVYCQZSA-N,"InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)7-10(15(25)18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/t10-,11+,12+,13-,14+,15-,16+,18-,19+/m0/s1",CC(=O)C=C[C@]12O[C@@]1(C)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O9,pos_2MFe,402.18898254,DFFPNQTWISHGLR,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4229,2095,-1,,,,0.0,MS1_match,RKEBXTALJSALNU-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,C35H36N4O5,pos_1_1sodium,592.268570252,RKEBXTALJSALNU,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4230,2095,-1,,,,0.0,MS1_match,NSFSLUUZQIAOOX-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C,C35H36N4O5,pos_1_1sodium,592.268570252,NSFSLUUZQIAOOX,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4231,2093,-1,,,,0.7328829,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,0,3.9315316677093506 4232,2093,-1,,,,0.7328829,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,0,3.9315316677093506 4233,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4234,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4235,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4236,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4237,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4238,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4239,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4240,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4241,2092,-1,,,,0.0,MS1_match,LLFIMDUWAVPJEJ-DFPHAVSISA-N,"InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.350174636,LLFIMDUWAVPJEJ,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4242,2091,562,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1sodium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4243,2091,562,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1sodium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4244,2090,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4245,2090,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4246,2089,-1,,,,0.0,MS1_match,DHAZBDGJARVKIF-UHFFFAOYSA-N,"InChI=1S/C30H44O10/c1-27-6-3-21-22(30(27,37)9-5-20(27)17-10-25(34)39-14-17)4-8-29(36)12-18(2-7-28(21,29)16-32)40-19-11-23(33)26(35)24(13-31)38-15-19/h10,16,18-24,26,31,33,35-37H,2-9,11-15H2,1H3",CC12CCC3C(CCC4(O)CC(OC5COC(CO)C(O)C(O)C5)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1,C30H44O10,pos_2_2proton,564.293447608,DHAZBDGJARVKIF,Terpenoids,Steroids,Cardenolides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0 4247,2089,-1,,,,0.0,MS1_match,OOFWCWCUKUVTKD-UHFFFAOYSA-N,"InChI=1S/C12H14O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h4-7,14H,1-3H3",COc1cc(C=CC(C)=O)cc(OC)c1O,C12H14O4,pos_1_1proton1isopropanol,222.089208928,OOFWCWCUKUVTKD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4248,2084,-1,,,,0.0,MS1_match,VUMZOPMHFVDIMF-NLLHOBBWSA-N,"InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12,C29H28N4,pos_2MCa,432.231396896,VUMZOPMHFVDIMF,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4249,2080,-1,,,,0.5561264,ISDB,WARMWDVKZKPUTH-NLJXWTIYSA-N,"InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-15-12-13-17(20)16(14-19)18(15)2/h6-11,15-17,19-20H,3-5,12-14H2,1-2H3/b7-6+,9-8+,11-10+/t15-,16+,17-/m1/s1",CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](CO)N1C,C17H29NO2,,279.219829168,WARMWDVKZKPUTH,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Microcos philippinensis,6116647.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Grewieae'],['Microcos'],['Microcos philippinensis'],4,0,6.224505662918091 4250,2079,554,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,0.7880689,ISDB,DCVUNQKEVPAWQP-UHFFFAOYSA-N,"InChI=1S/C24H37NO2/c1-16(2)18-8-11-22(3)17-7-12-23-10-5-6-19(23)24(22,13-9-20(26)27-4)21(18)25(14-17)15-23/h6,16-18,21H,5,7-15H2,1-4H3",COC(=O)CCC12C3=CCCC34CCC3CN(C4)C1C(C(C)C)CCC32C,C24H37NO2,,371.282429424,DCVUNQKEVPAWQP,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Daphniphyllum teijsmannii,6043925.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Daphniphyllaceae'],['Unknown'],['Daphniphyllum'],['Daphniphyllum teijsmannii'],4,3,8.652275562286377 4251,2077,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,DXNCZXXFRKPEPY-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCCCCC(=O)O,C13H24O4,pos_1_minus1proton1magnesium,244.167459248,DXNCZXXFRKPEPY,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4252,2076,-1,,,,0.0,MS1_match,VRJYLVZCUCQVBL-CCEZHUSRSA-N,"InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+",CO/C(=C1/C(=O)Nc2ccccc21)c1ccccc1,C16H13NO2,pos_1_1proton1acetonitrile,251.094628656,VRJYLVZCUCQVBL,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,0,6.0 4253,2076,-1,,,,0.0,MS1_match,BCLNVIMWEDWVSK-CXUHLZMHSA-N,"InChI=1S/C17H12N2O/c20-17-13-6-2-4-8-15(13)19-16(17)9-11-10-18-14-7-3-1-5-12(11)14/h1-10,18-19H/b16-9+",O=C1/C(=C\c2c[nH]c3ccccc23)Nc2ccccc21,C17H12N2O,pos_1_1proton1methanol,260.094963004,BCLNVIMWEDWVSK,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4254,2075,-1,,,,0.0,MS1_match,SOPNAJGCRZOBBZ-UHFFFAOYSA-N,"InChI=1S/C8H15NO2S2/c1-3-11-8(12)9-6-4-5-7-13(2)10/h5,7H,3-4,6H2,1-2H3,(H,9,12)",CCOC(S)=NCCC=C[S+](C)[O-],C8H15NO2S2,pos_1_1proton1ethylamine,221.05442072,SOPNAJGCRZOBBZ,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4255,2075,-1,,,,0.0,MS1_match,DNYWTMVKWUGHCB-GQCTYLIASA-N,"InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+",CSCCC/C=N/O,C5H11NOS,pos_2MH,133.056134972,DNYWTMVKWUGHCB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4256,2074,235,Polyketides,Aromatic polyketides,Catechols with side chains,0.3689262,ISDB,TWBGKCDUZOAOPO-RUZDIDTESA-N,"InChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28-3)24-22-23(2)29-26(24)27/h22,25H,2,4-21H2,1,3H3/t25-/m1/s1",C=C1C=C([C@@H](CCCCCCCCCCCCCCCCCCC)OC)C(=O)O1,C26H46O3,,406.344695332,TWBGKCDUZOAOPO,Polyketides,,,Cinnamomum tenuifolium,5699220.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Cinnamomum'],['Cinnamomum tenuifolium'],4,1,5.975704789161682 4257,2073,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.396706938743591 4258,2073,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,9.396706938743591 4259,2073,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.396706938743591 4260,2073,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.396706938743591 4261,2073,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,9.396706938743591 4262,2072,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4263,2072,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4264,2072,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4265,2072,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4266,2072,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,QLBZIZLLMNWTHG-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H",O=Cc1c[nH]c2cccc(O)c12,C9H7NO2,pos_1_1proton,161.047678464,QLBZIZLLMNWTHG,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4267,2069,459,Carbohydrates,Flavonoids,Dihydroflavonols,0.25675622,ISDB,PIOUPHAFKOSIMN-NRUUGDAUSA-N,"InChI=1S/C14H16O5/c1-7(15)3-4-10-8(2)14(18)19-13(10)11-5-9(16)6-12(11)17/h5,9-10,13,16H,2-4,6H2,1H3/t9-,10+,13+/m1/s1",C=C1C(=O)O[C@H](C2=C[C@@H](O)CC2=O)[C@H]1CCC(C)=O,C14H16O5,,264.099773612,PIOUPHAFKOSIMN,,,,Artemisia xerophytica,719389.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia xerophytica'],4,0,5.027024865150452 4268,2068,-1,,,,0.0,MS1_match,RGHNJXZEOKUKBD-MGCNEYSASA-N,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1",O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,RGHNJXZEOKUKBD,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4269,2068,-1,,,,0.0,MS1_match,XONDRGRALZTVKD-ZMIZWQJLSA-N,"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",O=C(O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,XONDRGRALZTVKD,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4270,2068,-1,,,,0.0,MS1_match,XONDRGRALZTVKD-ZMIZWQJLSA-N,"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",O=C(O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,XONDRGRALZTVKD,Carbohydrates,Saccharides,Monosaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4271,2067,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ethylamine,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4272,2067,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ethylamine,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0 4273,2067,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,KLTJWWZVRSXPKD-SFHVURJKSA-N,"InChI=1S/C13H28N2OS2/c1-18(16)12-10-8-6-4-2-3-5-7-9-11-15-13(14)17/h2-12H2,1H3,(H3,14,15,17)/t18-/m0/s1",C[S@+]([O-])CCCCCCCCCCCNC(=N)S,C13H28N2OS2,pos_1_1proton,292.164305516,KLTJWWZVRSXPKD,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0 4274,2062,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4275,2062,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4276,2061,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.6652709,ISDB,WQGWDDDVZFFDIG-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",Oc1cccc(O)c1O,C6H6O3,,126.031694052,WQGWDDDVZFFDIG,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,9.161083698272705 4277,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4278,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4279,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4280,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4281,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4282,2057,173,Amino acids and Peptides,Small peptides,Tripeptides,0.0,MS1_match,MJOJSHOTYWABPR-WIRXVTQYSA-N,"InChI=1S/C31H31N5O4/c32-24(14-19-8-2-1-3-9-19)29(37)35-27(15-20-17-33-25-12-6-4-10-22(20)25)30(38)36-28(31(39)40)16-21-18-34-26-13-7-5-11-23(21)26/h1-13,17-18,24,27-28,33-34H,14-16,32H2,(H,35,37)(H,36,38)(H,39,40)/t24-,27-,28-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C31H31N5O4,pos_1_1proton1dmso,537.237604472,MJOJSHOTYWABPR,Amino acids and Peptides,Small peptides,Tripeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4283,2054,-1,,,,0.7081195,ISDB,KMJLGCYDCCCRHH-IICXDKKESA-N,"InChI=1S/C16H26O/c1-10-6-7-11-12(14(11,2)3)13-15(10,4)8-9-16(13,5)17/h11-13,17H,1,6-9H2,2-5H3/t11-,12-,13-,15-,16-/m0/s1",C=C1CC[C@H]2[C@@H]([C@@H]3[C@@](C)(O)CC[C@@]13C)C2(C)C,C16H26O,,234.198365452,KMJLGCYDCCCRHH,Terpenoids,Sesquiterpenoids,Aromadendrane sesquiterpenoids,Halocarpus bidwillii,309851.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Unknown'],['Araucariales'],['Podocarpaceae'],['Unknown'],['Halocarpus'],['Halocarpus bidwillii'],1,0,3.8324780464172363 4284,2052,309,Shikimates and Phenylpropanoids,Isoflavonoids,Simple phenolic acids,0.0,MS1_match,JUVIOZPCNVVQFO-HBGVWJBISA-N,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,C23H22O6,pos_2MMg,394.141638424,JUVIOZPCNVVQFO,Shikimates and Phenylpropanoids,Isoflavonoids,Rotenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 4285,2051,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXISHLWVCSLKOJ-UHFFFAOYSA-N,"InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2",ON=CCc1ccccc1,C8H9NO,pos_1_1proton,135.068413908,CXISHLWVCSLKOJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4286,2050,75,Carbohydrates,Saccharides,Disaccharides,0.5848906,ISDB,,,,,,,WXCQAWGXWVRCGP,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.33956241607666 4287,2047,-1,,,,0.0,MS1_match,OOUTWVMJGMVRQF-WEUMLELHSA-N,"InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22-,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1",CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O3,pos_1_1proton,580.391645524,OOUTWVMJGMVRQF,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4288,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,8.921359300613403 4289,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.921359300613403 4290,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,8.921359300613403 4291,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,8.921359300613403 4292,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,8.921359300613403 4293,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,8.921359300613403 4294,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,8.921359300613403 4295,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,8.921359300613403 4296,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,8.921359300613403 4297,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,8.921359300613403 4298,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,1,8.921359300613403 4299,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,1,8.921359300613403 4300,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,8.921359300613403 4301,2045,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.921359300613403 4302,2044,-1,,,,0.0,MS1_match,LWZACZCRAUQSLH-UHFFFAOYSA-N,"InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3",CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,C20H16O6,pos_1_1proton2acetonitrile,352.094688232,LWZACZCRAUQSLH,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4303,2043,-1,,,,0.21721306,ISDB,MLUKPOIWSTVUNY-PVVOMSNJSA-N,"InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-/t38-/m0/s1",CC(C)=CCC/C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C,C40H54O2,,566.412380968,MLUKPOIWSTVUNY,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-Ψ)",Ternstroemia gymnanthera,281685.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Pentaphylacaceae'],['Unknown'],['Ternstroemia'],['Ternstroemia gymnanthera'],4,0,4.868852257728577 4304,2043,-1,,,,0.21721306,ISDB,MLUKPOIWSTVUNY-PVVOMSNJSA-N,"InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-/t38-/m0/s1",CC(C)=CCC/C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C,C40H54O2,,566.412380968,MLUKPOIWSTVUNY,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-Ψ)",Ternstroemia japonica,422699.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Pentaphylacaceae'],['Unknown'],['Ternstroemia'],['Ternstroemia japonica'],4,0,4.868852257728577 4305,2043,-1,,,,0.21721306,ISDB,MLUKPOIWSTVUNY-UHFFFAOYSA-N,"InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3",CC(C)=CCCC(C=O)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,C40H54O2,,566.412380968,MLUKPOIWSTVUNY,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-Ψ)",Ternstroemia,840271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Pentaphylacaceae'],['Unknown'],['Ternstroemia'],['Unknown'],4,0,4.868852257728577 4306,2041,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JUUBCHWRXWPFFH-UHFFFAOYSA-N,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",OCCc1ccc(O)c(O)c1,C8H10O3,pos_1_1proton1acetonitrile,154.06299418,JUUBCHWRXWPFFH,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 4307,2041,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,DKZBBWMURDFHNE-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",COc1cc(/C=C/C=O)ccc1O,C10H10O3,pos_1_1proton1ammonium,178.06299418,DKZBBWMURDFHNE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 4308,2038,22,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.20376074,ISDB,YXXQWPJFPHUNRF-QOJNRYCSSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30+,31+,32+,34-,35+,36-,37+,40+,41+,42+,43-,44-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O,C44H50O25,,978.2641171000004,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.315042972564697 4309,2038,22,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.20376074,ISDB,YXXQWPJFPHUNRF-UUPJXWPJSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42-,43+,44+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,,978.2641171,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.315042972564697 4310,2037,-1,,,,0.0,MS1_match,IEVWTBIZULGLHA-UHFFFAOYSA-N,"InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)",O=C(OCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)c1ccccc1,C18H25NO11S2,pos_1_1proton2acetonitrile,495.08690262,IEVWTBIZULGLHA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4311,2037,-1,,,,0.0,MS1_match,LMJXQCDDKGVESI-MXRSDKRKSA-N,"InChI=1S/C18H25NO11S2/c1-2-11(9-28-16(24)10-6-4-3-5-7-10)19-18(30-32(25,26)27)31-17-15(23)14(22)13(21)12(8-20)29-17/h3-7,11-15,17,20-23H,2,8-9H2,1H3,(H,25,26,27)/b19-18-/t11-,12-,13-,14+,15-,17+/m1/s1",CC[C@H](COC(=O)c1ccccc1)/N=C(/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C18H25NO11S2,pos_1_1proton2acetonitrile,495.08690262,LMJXQCDDKGVESI,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sisymbrium austriacum,38201.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Sisymbrieae'],['Sisymbrium'],['Sisymbrium austriacum'],6,0,6.0 4312,2036,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MNa,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4313,2033,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.2278481,ISDB,YYXHOWXUYGQYQE-OSTGZTDHSA-N,"InChI=1S/C40H56O4/c1-8-40(25-19-31-28(3)14-18-33-37(31,5)21-11-23-39(33,7)35(43)44)24-9-12-29(26-40)15-16-30-27(2)13-17-32-36(30,4)20-10-22-38(32,6)34(41)42/h8,12,15-16,19,25,30-33H,1-3,9-11,13-14,17-18,20-24,26H2,4-7H3,(H,41,42)(H,43,44)/b16-15+,25-19+",C=CC1(/C=C/C2C(=C)CCC3C(C)(C(=O)O)CCCC23C)CCC=C(/C=C/C2C(=C)CCC3C(C)(C(=O)O)CCCC23C)C1,C40H56O4,,600.417860272,YYXHOWXUYGQYQE,Terpenoids,Diterpenoids,Labdane diterpenoids,Cunninghamia lanceolata,760790.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Unknown'],['Cupressales'],['Cupressaceae'],['Unknown'],['Cunninghamia'],['Cunninghamia lanceolata'],3,1,4.411392390727997 4314,2031,4,Amino acids and Peptides,Small peptides,Aminoacids,0.47866058,ISDB,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.914642333984375 4315,2030,-1,,,,0.0,MS1_match,AZLASBBHHSLQDB-GUBZILKMSA-N,"InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O,C12H24N2O3,pos_1_1proton,244.178692628,AZLASBBHHSLQDB,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4316,2029,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_2MNa,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4317,2029,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_2MNa,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0 4318,2029,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_2MNa,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4319,2029,-1,,,,0.0,MS1_match,BIWLELKAFXRPDE-UHFFFAOYSA-N,"InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3",CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C,C40H60,pos_1_1proton1dmso,540.46950192,BIWLELKAFXRPDE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4320,2028,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_minus1proton2sodium,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4321,2028,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_minus1proton2sodium,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0 4322,2028,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_minus1proton2sodium,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4323,2027,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,IQFYYKKMVGJFEH-XLPZGREQSA-N,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,C10H14N2O5,pos_2_2proton2acetonitrile,242.090271548,IQFYYKKMVGJFEH,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4324,2027,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,IQFYYKKMVGJFEH-XLPZGREQSA-N,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,C10H14N2O5,pos_2_2proton2acetonitrile,242.090271548,IQFYYKKMVGJFEH,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4325,2025,304,Amino acids and Peptides,Small peptides,Dipeptides,0.32295358,ISDB,DKJPOZOEBONHFS-ZLUOBGJFSA-N,"InChI=1S/C10H17N3O6/c1-4(11)8(16)12-5(2)9(17)13-6(10(18)19)3-7(14)15/h4-6H,3,11H2,1-2H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t4-,5-,6-/m0/s1",C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H17N3O6,,275.111735264,DKJPOZOEBONHFS,Amino acids and Peptides,Small peptides,Tripeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,8.29181432723999 4326,2022,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.8281468,ISDB,,,,,,,HBJXRRXWHSHZPU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.312587261199951 4327,2021,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4328,2021,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4329,2021,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4330,2021,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4331,2021,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 4332,2021,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4333,2021,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4334,2021,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 4335,2021,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4336,2021,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4337,2021,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4338,2021,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4339,2021,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4340,2021,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4341,2021,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4342,2021,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4343,2021,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4344,2021,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4345,2019,-1,,,,0.5612984,ISDB,LNEDRGXDXDGAKE-UHFFFAOYSA-N,"InChI=1S/C13H18O/c1-4-12-5-7-13(8-6-12)14-10-9-11(2)3/h5-9H,4,10H2,1-3H3",CCc1ccc(OCC=C(C)C)cc1,C13H18O,,190.135765196,LNEDRGXDXDGAKE,,,,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],4,0,6.2451934814453125 4346,2012,672,Alkaloids,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_1_1proton1ethylamine,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,1,6.5 4347,2011,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.5569292,ISDB,VZZQQZMZDJETCS-GUKRZAEASA-N,"InChI=1S/C20H20O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-4,6-9,11-13,21-22,24H,5,10H2,1H3/b9-4+,17-13-",COc1cc(CCC(=O)/C=C(O)/C=C/c2ccc(O)cc2)ccc1O,C20H20O5,,340.13107374,VZZQQZMZDJETCS,Shikimates and Phenylpropanoids,Diarylheptanoids,Linear diarylheptanoids,Aframomum letestuanum,791472.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Aframomum'],['Aframomum letestuanum'],4,1,6.727716684341431 4348,2010,277,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis lagascae,298450.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Physalis'],['Physalis lagascae'],1,3,5.124435901641846 4349,2010,277,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis minima,940395.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Physalis'],['Physalis minima'],1,3,5.124435901641846 4350,2010,277,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis alkekengi,925265.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Alkekengi'],['Alkekengi officinarum'],1,3,5.124435901641846 4351,2010,277,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Alkekengi officinarum,925265.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Alkekengi'],['Alkekengi officinarum'],1,3,5.124435901641846 4352,2009,-1,,,,0.27006185,ISDB,RZNASAROZKRKEJ-UHFFFAOYSA-N,"InChI=1S/C22H30O/c23-22-18-12-17-21(19-22)16-9-6-4-2-1-3-5-8-13-20-14-10-7-11-15-20/h7,10-12,14-15,17-19,23H,1-6,8-9,13,16H2",Oc1cccc(CCCCCCCCCCc2ccccc2)c1,C22H30O,,310.22966558,RZNASAROZKRKEJ,Polyketides,Aromatic polyketides,Catechols with side chains,Gluta usitata,3942367.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Gluta'],['Gluta usitata'],4,0,5.080247402191162 4353,2009,-1,,,,0.27006185,ISDB,RZNASAROZKRKEJ-UHFFFAOYSA-N,"InChI=1S/C22H30O/c23-22-18-12-17-21(19-22)16-9-6-4-2-1-3-5-8-13-20-14-10-7-11-15-20/h7,10-12,14-15,17-19,23H,1-6,8-9,13,16H2",Oc1cccc(CCCCCCCCCCc2ccccc2)c1,C22H30O,,310.22966558,RZNASAROZKRKEJ,Polyketides,Aromatic polyketides,Catechols with side chains,Knema glomerata,6028406.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Myristicaceae'],['Unknown'],['Knema'],['Knema glomerata'],4,0,5.080247402191162 4354,2008,-1,,,,0.0,MS1_match,ZDXPYRJPNDTMRX-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",NC(=O)CC[C@H](N)C(=O)O,C5H10N2O3,pos_2MCH3CNNa,146.06914218,ZDXPYRJPNDTMRX,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4355,2008,-1,,,,0.0,MS1_match,ZDXPYRJPNDTMRX-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",NC(=O)CC[C@H](N)C(=O)O,C5H10N2O3,pos_2MCH3CNNa,146.06914218,ZDXPYRJPNDTMRX,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4356,2008,-1,,,,0.0,MS1_match,CXISPYVYMQWFLE-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",C[C@H](N)C(=O)NCC(=O)O,C5H10N2O3,pos_2MCH3CNNa,146.06914218,CXISPYVYMQWFLE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4357,2007,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.5561726,ISDB,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.724690437316895 4358,2006,439,Shikimates and Phenylpropanoids,,,0.33174497,ISDB,NHFOSXIOFJJQTP-FSDJSFAOSA-N,"InChI=1S/C16H19NO6S/c1-9-13(19)14(20)15(22-10(2)18)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1",CC(=O)O[C@H]1[C@H](Oc2ccc(CN=C=S)cc2)O[C@@H](C)[C@H](O)[C@H]1O,C16H19NO6S,,353.0933083279999,NHFOSXIOFJJQTP,Shikimates and Phenylpropanoids,,,Moringa oleifera,883783.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Moringaceae'],['Unknown'],['Moringa'],['Moringa oleifera'],5,1,6.826979875564575 4359,2005,-1,,,,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1dmso,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4360,2005,-1,,,,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1dmso,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4361,2004,-1,,,,0.76557195,ISDB,MXWJVTOOROXGIU-UHFFFAOYSA-N,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1,C8H14ClN5,,215.093773128,MXWJVTOOROXGIU,Alkaloids,Pseudoalkaloids,,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],1,0,4.0622878074646 4362,2003,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.84541094,ISDB,XKHCEDYSKNATME-YSTUJMKBSA-N,"InChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,C26H39NO2,,397.298079488,XKHCEDYSKNATME,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,9.381643772125244 4363,2000,71,Alkaloids,Small peptides,Dipeptides,0.8070926,ISDB,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.728370428085327 4364,1999,-1,,,,0.0,MS1_match,HXXFSFRBOHSIMQ-RWOPYEJCSA-N,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,HXXFSFRBOHSIMQ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4365,1999,-1,,,,0.0,MS1_match,HXXFSFRBOHSIMQ-RWOPYEJCSA-N,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,HXXFSFRBOHSIMQ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4366,1999,-1,,,,0.0,MS1_match,BGWGXPAPYGQALX-UHFFFAOYSA-N,"InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)",O=P(O)(O)OCC1OC(O)(CO)C(O)C1O,C6H13O9P,pos_1_1potassium,260.02971862600003,BGWGXPAPYGQALX,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4367,1999,-1,,,,0.0,MS1_match,BGWGXPAPYGQALX-UHFFFAOYSA-N,"InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)",O=P(O)(O)OCC1OC(O)(CO)C(O)C1O,C6H13O9P,pos_1_1potassium,260.02971862600003,BGWGXPAPYGQALX,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4368,1999,-1,,,,0.0,MS1_match,INAPMGSXUVUWAF-UOTPTPDRSA-N,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1",O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,INAPMGSXUVUWAF,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4369,1999,-1,,,,0.0,MS1_match,INAPMGSXUVUWAF-UOTPTPDRSA-N,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1",O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,INAPMGSXUVUWAF,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4370,1999,-1,,,,0.0,MS1_match,NBSCHQHZLSJFNQ-FPRJBGLDSA-N,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,NBSCHQHZLSJFNQ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4371,1999,-1,,,,0.0,MS1_match,GSXOAOHZAIYLCY-HSUXUTPPSA-N,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1",O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O9P,pos_1_1potassium,260.02971862600003,GSXOAOHZAIYLCY,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4372,1999,-1,,,,0.0,MS1_match,VFRROHXSMXFLSN-KVTDHHQDSA-N,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1",O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O9P,pos_1_1potassium,260.029718626,VFRROHXSMXFLSN,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4373,1999,-1,,,,0.0,MS1_match,VFRROHXSMXFLSN-KVTDHHQDSA-N,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1",O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O9P,pos_1_1potassium,260.029718626,VFRROHXSMXFLSN,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4374,1996,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.67178506,ISDB,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,3,10.187140226364136 4375,1996,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.67178506,ISDB,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.187140226364136 4376,1995,277,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis lagascae,298450.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Physalis'],['Physalis lagascae'],1,3,5.124435901641846 4377,1995,277,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis minima,940395.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Physalis'],['Physalis minima'],1,3,5.124435901641846 4378,1995,277,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis alkekengi,925265.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Alkekengi'],['Alkekengi officinarum'],1,3,5.124435901641846 4379,1995,277,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Alkekengi officinarum,925265.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Alkekengi'],['Alkekengi officinarum'],1,3,5.124435901641846 4380,1994,199,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.68344665,ISDB,KIHAGWUUUHJRMS-JOCHJYFZSA-N,"InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN,C23H48NO7P,,481.316839506,KIHAGWUUUHJRMS,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.233786582946777 4381,1992,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.23746288,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.4498515129089355 4382,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum smithii,200263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum jeholense'],4,0,5.165734529495239 4383,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Meum athamanticum,322361.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Meum'],['Meum athamanticum'],4,0,5.165734529495239 4384,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Peucedanum ostruthium,435990.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Peucedanum'],['Peucedanum ostruthium'],4,0,5.165734529495239 4385,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Scutellaria baicalensis,795166.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Scutellaria'],['Scutellaria baicalensis'],4,0,5.165734529495239 4386,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum anthriscoides,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,0,5.165734529495239 4387,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum striatum,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,0,5.165734529495239 4388,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum chuanxiong,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,0,5.165734529495239 4389,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Oreocome striata,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,0,5.165734529495239 4390,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,0,5.165734529495239 4391,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Apium graveolens,2472.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Apium'],['Apium graveolens'],4,0,5.165734529495239 4392,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Petroselinum crispum,2485.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Petroselinum'],['Petroselinum crispum'],4,0,5.165734529495239 4393,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum tenuissimum,91096.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum tenuissimum'],4,0,5.165734529495239 4394,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Levisticum officinale,130944.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Levisticum'],['Levisticum officinale'],4,0,5.165734529495239 4395,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica gigas,941676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica gigas'],4,0,5.165734529495239 4396,1990,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica acutiloba,944552.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica acutiloba'],4,0,5.165734529495239 4397,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4398,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4399,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4400,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4401,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4402,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 4403,1987,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1sodium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4404,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4405,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 4406,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4407,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4408,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4409,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 4410,1986,-1,,,,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_2MH,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4411,1986,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4412,1986,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 4413,1984,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4414,1984,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ammonium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 4415,1984,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 4416,1984,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 4417,1984,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4418,1984,126,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 4419,1979,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1potassium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 4420,1979,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1potassium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 4421,1979,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1potassium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 4422,1979,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1potassium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 4423,1979,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1potassium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 4424,1979,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1potassium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 4425,1979,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1potassium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 4426,1979,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1potassium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4427,1977,381,Alkaloids,Small peptides,Simple indole alkaloids,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton1ethylamine,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4428,1976,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4429,1976,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4430,1976,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4431,1972,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,pos_1_1proton1methanol,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4432,1970,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4433,1970,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4434,1970,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4435,1970,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4436,1968,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4437,1968,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4438,1968,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4439,1968,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 4440,1968,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 4441,1967,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.582439,ISDB,,,,,,,FEFAAEYMDHYUFL,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.329756021499634 4442,1966,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7197016,ISDB,HXPJEKSKJRYDGV-VZEKCIGISA-N,"InChI=1S/C18H30O/c1-14(2)10-12-18(15(3)4)13-11-16(5)8-7-9-17(6)19/h8,10,12,15,18H,1,7,9,11,13H2,2-6H3/b12-10+,16-8+/t18-/m1/s1",C=C(C)/C=C/[C@H](CC/C(C)=C/CCC(C)=O)C(C)C,C18H30O,,262.22966558,HXPJEKSKJRYDGV,Terpenoids,Diterpenoids,,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.8788063526153564 4443,1965,-1,,,,0.0,MS1_match,OKIIWFXZWJTTLY-JTQLQIEISA-N,"InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)/t10-/m0/s1",CSCCCCC[C@](O)(CC(=O)O)C(=O)O,C10H18O5S,pos_2MCH3CNNa,250.087494676,OKIIWFXZWJTTLY,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4444,1961,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1ethylamine,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4445,1961,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1ethylamine,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4446,1961,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ethylamine,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 4447,1961,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ethylamine,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 4448,1961,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ethylamine,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 4449,1961,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton1ammonium,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4450,1958,131,Terpenoids,Steroids,Cardenolides,0.0,MS1_match,XPFIWTDYADXSKF-IDZWIBGJSA-N,"InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O16,pos_2_2sodium,728.325535584,XPFIWTDYADXSKF,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,3,7.5 4451,1957,-1,,,,0.5161596,ISDB,XJGNXZWMUQOBJJ-MHORFTMASA-N,"InChI=1S/C18H29NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-18,20-21H,3,7,10-13H2,1-2H3/t15-,16+,17-,18-/m0/s1",CC[C@H](O)C[C@@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1C,C18H29NO2,,291.219829168,XJGNXZWMUQOBJJ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Sedum acre,387652.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Sedum'],['Sedum acre'],1,0,3.064638376235962 4452,1956,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4453,1956,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4454,1956,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 4455,1956,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 4456,1956,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4457,1956,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4458,1956,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 4459,1956,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 4460,1955,509,Terpenoids,Steroids,Cholestane steroids,0.5333305,ISDB,GQVCGTRDXSDAHC-DDUFMXSOSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,29-/m0/s1",CO[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Mallotus nudiflorus,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.63332200050354 4461,1955,509,Terpenoids,Steroids,Cholestane steroids,0.5333305,ISDB,GQVCGTRDXSDAHC-UHFFFAOYSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3",COC1C=C2C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(O)CC12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Trewia nudiflora,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.63332200050354 4462,1954,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MHNH3,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4463,1952,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.5150477,ISDB,KAFSSZHADPCOBG-UHFFFAOYSA-N,"InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3",Cc1ccc2c(C)c(C)c(=O)oc2c1,C12H12O2,,188.083729624,KAFSSZHADPCOBG,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Trigonella foenum-graecum,1007994.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Trifolieae'],['Trigonella'],['Trigonella foenum-graecum'],4,1,6.560190916061401 4464,1951,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4465,1951,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 4466,1951,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4467,1948,-1,,,,0.2724634,ISDB,UTJGQZHPXQZMFT-IVAMEFHPSA-N,"InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1",CC(C)(O)[C@@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1,C30H52O4,,476.386560144,UTJGQZHPXQZMFT,Terpenoids,Triterpenoids,Dammarane and Protostane triterpenoids,Cleome africana,848416.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome africana'],5,0,6.089853644371033 4468,1948,-1,,,,0.2724634,ISDB,UTJGQZHPXQZMFT-IVAMEFHPSA-N,"InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1",CC(C)(O)[C@@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1,C30H52O4,,476.386560144,UTJGQZHPXQZMFT,Terpenoids,Triterpenoids,Dammarane and Protostane triterpenoids,Cleome amblyocarpa,517004.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome amblyocarpa'],5,0,6.089853644371033 4469,1945,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton1ammonium,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4470,1943,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.73188907,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,4.927556276321411 4471,1940,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.6049682,ISDB,MPIBOQKDJNGGSK-UHFFFAOYSA-N,"InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3",CC1(C)CCCC2(C)C=CC(=O)C3CC312,C14H20O,,204.15141526,MPIBOQKDJNGGSK,Terpenoids,Sesquiterpenoids,Thujopsane sesquiterpenoids,Rhododendron dauricum,226740.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ericaceae'],['Rhodoreae'],['Rhododendron'],['Rhododendron dauricum'],4,0,6.419872760772705 4472,1940,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.6049682,ISDB,MPIBOQKDJNGGSK-BPNCWPANSA-N,"InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m0/s1",CC1(C)CCC[C@@]2(C)C=CC(=O)[C@@H]3C[C@]312,C14H20O,,204.15141526,MPIBOQKDJNGGSK,Terpenoids,Sesquiterpenoids,Thujopsane sesquiterpenoids,Asarum yakusimense,603729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Asarum'],['Asarum yakusimense'],4,0,6.419872760772705 4473,1940,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.6049682,ISDB,MPIBOQKDJNGGSK-BPNCWPANSA-N,"InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m0/s1",CC1(C)CCC[C@@]2(C)C=CC(=O)[C@@H]3C[C@]312,C14H20O,,204.15141526,MPIBOQKDJNGGSK,Terpenoids,Sesquiterpenoids,Thujopsane sesquiterpenoids,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],4,0,6.419872760772705 4474,1939,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,KZSNJWFQEVHDMF-BYPYZUCNSA-N,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",CC(C)[C@H](N)C(=O)O,C5H11NO2,pos_2MH,117.078978592,KZSNJWFQEVHDMF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 4475,1938,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton2acetonitrile,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4476,1936,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4477,1936,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4478,1936,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4479,1936,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4480,1936,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1sodium,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4481,1936,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1sodium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 4482,1936,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1sodium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 4483,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,NJMGRJLQRLFQQX-HYXAFXHYSA-N,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",CC(C)/C(=C/C(=O)O)C(=O)O,C7H10O4,pos_1_1proton2acetonitrile,158.0579088,NJMGRJLQRLFQQX,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4484,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,FWXUQGTVECLNCB-OKDYQEHCSA-N,"InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,FWXUQGTVECLNCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 4485,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,OFSZOCPGPLMCBG-LMYCLZAKSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,0,6.0 4486,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0 4487,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0 4488,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum crepidifolium,3933233.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum crepidifolium'],6,0,6.0 4489,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0 4490,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 4491,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,GRCYPVCUUUYXBK-UWDRNDSISA-N,"InChI=1S/C35H54O14/c1-16-29(49-31-27(41)25(39)24(38)22(14-36)48-31)26(40)28(42)30(46-16)47-18-4-8-32(2)20-5-9-33(3)19(17-12-23(37)45-15-17)7-11-35(33,44)21(20)6-10-34(32,43)13-18/h12,16,18-22,24-31,36,38-44H,4-11,13-15H2,1-3H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28+,29-,30+,31-,32+,33+,34-,35-/m0/s1",C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,GRCYPVCUUUYXBK,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0 4492,1935,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,GRCYPVCUUUYXBK-LASIUSNFSA-N,"InChI=1S/C35H54O14/c1-16-29(49-31-27(41)25(39)24(38)22(14-36)48-31)26(40)28(42)30(46-16)47-18-4-8-32(2)20-5-9-33(3)19(17-12-23(37)45-15-17)7-11-35(33,44)21(20)6-10-34(32,43)13-18/h12,16,18-22,24-31,36,38-44H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,GRCYPVCUUUYXBK,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0 4493,1932,-1,,,,0.20668532,ISDB,,,,,,,NOVZJYYJYIFXJC,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8267412781715393 4494,1931,-1,,,,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1sodium,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0 4495,1930,-1,,,,0.0,MS1_match,ZMPGJEYFRZCHQC-UHFFFAOYSA-N,"InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)c1cccnc1,C11H17N2O2+,pos_2MHCH3CN,209.12845420409,ZMPGJEYFRZCHQC,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4496,1930,-1,,,,0.0,MS1_match,YYIUHLPAZILPSG-SMILAEQMSA-N,"InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1",CC(=O)O[C@H]1CCN2C[C@@H](N)CCC12,C10H18N2O2,pos_2MCH3CNNa,198.136827816,YYIUHLPAZILPSG,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4497,1930,-1,,,,0.0,MS1_match,XXFACTAYGKKOQB-ZETCQYMHSA-N,"InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1",C[C@H](CO)CCNc1nc[nH]c2ncnc1-2,C10H15N5O,pos_2MHNH3,221.1276601,XXFACTAYGKKOQB,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4498,1930,-1,,,,0.0,MS1_match,XXFACTAYGKKOQB-SSDOTTSWSA-N,"InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1",C[C@@H](CO)CCNc1nc[nH]c2ncnc1-2,C10H15N5O,pos_2MHNH3,221.1276601,XXFACTAYGKKOQB,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4499,1929,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_1_1proton1methanol,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4500,1929,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GRUGZHAOXOPASC-UHFFFAOYSA-N,"InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)",CSCCCCC(=O)C(=O)O,C7H12O3S,pos_1_1proton1isopropanol,176.050715244,GRUGZHAOXOPASC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4501,1927,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.81990755,ISDB,GSTBDLJYXUQTFK-FXZGYOIDSA-N,"InChI=1S/C32H38O20/c1-9-19(38)28(51-30-24(43)20(39)15(37)7-46-30)26(45)31(48-9)47-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21-,23-,24+,25+,26+,28+,30-,31+,32-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,C32H38O20,,742.195643616,GSTBDLJYXUQTFK,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Astragalus galegiformis,530209.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Galegeae'],['Astragalus'],['Astragalus malacophyllus'],4,3,8.779630184173584 4502,1927,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.81990755,ISDB,GSTBDLJYXUQTFK-FODKTCEYSA-N,"InChI=1S/C32H38O20/c1-9-19(38)28(51-30-24(43)20(39)15(37)7-46-30)26(45)31(48-9)47-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23-,24+,25+,26+,28+,30-,31+,32-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,C32H38O20,,742.1956436160001,GSTBDLJYXUQTFK,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Camellia japonica,1058514.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Theaceae'],['Unknown'],['Camellia'],['Camellia japonica'],4,3,8.779630184173584 4503,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,3,3.9963371753692627 4504,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,3,3.9963371753692627 4505,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,3.9963371753692627 4506,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,3,3.9963371753692627 4507,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,3,3.9963371753692627 4508,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,3.9963371753692627 4509,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,3,3.9963371753692627 4510,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,3,3.9963371753692627 4511,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,3,3.9963371753692627 4512,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,3.9963371753692627 4513,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,3,3.9963371753692627 4514,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,3,3.9963371753692627 4515,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,3,3.9963371753692627 4516,1925,462,Fatty acids,Fatty amides,N-acyl amines,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,3,3.9963371753692627 4517,1923,-1,,,,0.0,MS1_match,MQBQGJJLRUWJMZ-URRCMRDSSA-N,"InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3/b3-2+/t10-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C16H20O10,pos_1_1proton1ethylamine,372.10564684,MQBQGJJLRUWJMZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4518,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4519,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BITHHVVYSMSWAG-MDZDMXLPSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4520,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BITHHVVYSMSWAG-MDZDMXLPSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4521,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4522,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4523,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4524,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,LKOVPWSSZFDYPG-UHFFFAOYSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCC=CC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,LKOVPWSSZFDYPG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4525,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BDLLSHRIFPDGQB-AATRIKPKSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+",CCCC/C=C/CCCCCCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,BDLLSHRIFPDGQB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4526,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 4527,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4528,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4529,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 4530,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 4531,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,7.5 4532,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 4533,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4534,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4535,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 4536,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4537,1920,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BITHHVVYSMSWAG-KTKRTIGZSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,3,7.5 4538,1919,60,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,0.0,MS1_match,QQZOPKMRPOGIEB-UHFFFAOYSA-N,"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",CCCCC(C)=O,C6H12O,pos_1_1proton1acetonitrile,100.088815004,QQZOPKMRPOGIEB,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4539,1919,60,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,0.0,MS1_match,QQZOPKMRPOGIEB-UHFFFAOYSA-N,"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",CCCCC(C)=O,C6H12O,pos_1_1proton1acetonitrile,100.088815004,QQZOPKMRPOGIEB,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4540,1919,60,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,0.0,MS1_match,QQZOPKMRPOGIEB-UHFFFAOYSA-N,"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",CCCCC(C)=O,C6H12O,pos_1_1proton1acetonitrile,100.088815004,QQZOPKMRPOGIEB,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 4541,1918,-1,,,,0.0,MS1_match,XLKOZYOVXNPWGT-UHFFFAOYSA-N,"InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)",CCCCCCCCCCCC(=O)CC(=O)O,C14H26O3,pos_1_1proton1ethylamine,242.188194692,XLKOZYOVXNPWGT,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4542,1916,66,Terpenoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1proton2acetonitrile,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4543,1915,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,FDGQSTZJBFJUBT-UHFFFAOYSA-N,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",Oc1ncnc2[nH]cnc12,C5H4N4O,pos_1_1proton,136.038510748,FDGQSTZJBFJUBT,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4544,1909,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton2acetonitrile,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4545,1905,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,TWVKGYNQQAUNRN-ACZMJKKPSA-N,"InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O,C9H18N2O4,pos_1_1proton,218.126657056,TWVKGYNQQAUNRN,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4546,1905,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,FELJDCNGZFDUNR-WDSKDSINSA-N,"InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1",C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C8H14N2O3,pos_1_1proton1methanol,186.100442308,FELJDCNGZFDUNR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4547,1901,-1,,,,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_2MMg,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4548,1901,-1,,,,0.0,MS1_match,JCBRWHGFOXGWGX-ULFQOSQLSA-N,"InChI=1S/C10H15NO6/c11-3-1-2-4-16-10-9(15)8(14)7(13)6(5-12)17-10/h1-2,6-10,12-15H,4-5H2/b2-1-/t6-,7-,8+,9-,10-/m1/s1",N#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H15NO6,pos_1_1proton1methanol,245.0899372,JCBRWHGFOXGWGX,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 4549,1900,199,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5774257,ISDB,HEQMDGOBDIGJOC-XMMPIXPASA-N,"InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C25H52NO7P,,509.348139634,HEQMDGOBDIGJOC,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,7.8097028732299805 4550,1900,199,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5774257,ISDB,HEQMDGOBDIGJOC-XMMPIXPASA-N,"InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C25H52NO7P,,509.348139634,HEQMDGOBDIGJOC,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,7.8097028732299805 4551,1897,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MTCFGRXMJLQNBG-REOHCLBHSA-N,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",N[C@@H](CO)C(=O)O,C3H7NO3,pos_1_1proton1acetonitrile,105.042593084,MTCFGRXMJLQNBG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 4552,1896,-1,,,,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MNa,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4553,1896,-1,,,,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MNa,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4554,1896,-1,,,,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MNa,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4555,1896,-1,,,,0.0,MS1_match,LNIQZRIHAMVRJA-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3",COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1,C16H12O4,pos_1_1proton1dmso,268.073558864,LNIQZRIHAMVRJA,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4556,1895,-1,,,,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1sodium1acetonitrile,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4557,1894,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,NPFVOOAXDOBMCE-PLNGDYQASA-N,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",CC/C=C\CCOC(C)=O,C8H14O2,pos_1_1proton1ammonium,142.099379688,NPFVOOAXDOBMCE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4558,1889,-1,,,,0.0,MS1_match,OHKOGUYZJXTSFX-KZFFXBSXSA-N,"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,C15H16N2O6S2,pos_1_1proton1methanol,384.0449782319999,OHKOGUYZJXTSFX,Amino acids and Peptides,β-lactams,Penicillins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4559,1887,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,pos_2MFe,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 4560,1886,448,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.5182143,ISDB,ZOKXIFXOULCJPE-SAUXFKQKSA-N,"InChI=1S/C13H23NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-8,10,12,15H,6,9H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12-/m0/s1",C/C=C/C=C(\C)C(=O)N[C@@H](CO)[C@@H](C)CC,C13H23NO2,,225.172878976,ZOKXIFXOULCJPE,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Acremonium furcatum,871254.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Bionectriaceae'],['Unknown'],['Acremonium'],['Acremonium furcatum'],1,3,4.572857141494751 4561,1885,-1,,,,0.3403642,ISDB,MWEPRWWNHJVNMU-KNWYRSANSA-N,"InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1",C/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,C25H34O3,,382.250794948,MWEPRWWNHJVNMU,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,5.361456751823425 4562,1884,-1,,,,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MK,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4563,1884,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4564,1884,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4565,1884,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4566,1884,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4567,1884,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4568,1884,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4569,1884,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4570,1884,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4571,1884,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4572,1884,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4573,1884,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4574,1884,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4575,1884,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4576,1884,-1,,,,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MK,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4577,1884,-1,,,,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MK,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4578,1884,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4579,1884,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1sodium,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4580,1883,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4581,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4582,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4583,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4584,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4585,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4586,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4587,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4588,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4589,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4590,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4591,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4592,1882,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4593,1881,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.65704566,ISDB,WQGWDDDVZFFDIG-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",Oc1cccc(O)c1O,C6H6O3,,126.031694052,WQGWDDDVZFFDIG,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,9.128182649612427 4594,1880,-1,,,,0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1ethylamine,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4595,1879,52,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,SGRIYIPZNBGXKS-IWUHLYOSSA-N,"InChI=1S/C20H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h9-10,14-17,19H,8,11-13,18H2,1-3H3,(H,21,22)/b10-9?,15-14+,17-16+",CC#CC#CCC=CCCC/C=C/C=C/C(=O)NCC(C)C,C20H27NO,pos_1_minus1proton1calcium,297.209264484,SGRIYIPZNBGXKS,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4596,1878,-1,,,,0.4403442,ISDB,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,7.761376857757568 4597,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 4598,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 4599,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4600,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4601,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 4602,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 4603,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,7.5 4604,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 4605,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4606,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4607,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_1_1proton1methanol,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4608,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_1_1proton1methanol,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4609,1877,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_1_1proton1methanol,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4610,1876,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_2MHCH3CN,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4611,1874,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1acetonitrile,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 4612,1872,33,Amino acids and Peptides,Small peptides,Aminoacids,0.6545816,ISDB,FXLOVSHXALFLKQ-UHFFFAOYSA-N,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",Cc1ccc(C=O)cc1,C8H8O,,120.057514876,FXLOVSHXALFLKQ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.618326425552368 4613,1871,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 4614,1871,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4615,1871,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 4616,1871,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4617,1871,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 4618,1871,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4619,1871,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4620,1871,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 4621,1870,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 4622,1870,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 4623,1870,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 4624,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-BWALXXMCSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25+/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Juglans mandshurica,70093.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fagales'],['Juglandaceae'],['Unknown'],['Juglans'],['Juglans mandshurica'],4,0,4.822195589542389 4625,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-YDZHOCLMSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.6486480479999,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Euphorbia nicaeensis,181008.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Euphorbieae'],['Euphorbia'],['Euphorbia nicaeensis'],4,0,4.822195589542389 4626,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-BWALXXMCSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25+/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,4.822195589542389 4627,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-YDZHOCLMSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.6486480479999,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Craibiodendron yunnanense,369596.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ericaceae'],['Lyonieae'],['Craibiodendron'],['Craibiodendron yunnanense'],4,0,4.822195589542389 4628,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-DGJSVMKESA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42-,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Euphorbia peplis,587391.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Euphorbieae'],['Euphorbia'],['Euphorbia peplis'],4,0,4.822195589542389 4629,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-DGJSVMKESA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42-,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Euphorbia peplus,871281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Euphorbieae'],['Euphorbia'],['Euphorbia peplus'],4,0,4.822195589542389 4630,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-YDZHOCLMSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.6486480479999,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Ocimum tenuiflorum,782204.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Ocimeae'],['Ocimum'],['Ocimum tenuiflorum'],4,0,4.822195589542389 4631,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-BWALXXMCSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25+/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Rhaponticum chinense,27810.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Klaseopsis'],['Klaseopsis chinensis'],4,0,4.822195589542389 4632,1865,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.26896873,ISDB,YDKRGMXLBRWZJR-KTKRTIGZSA-N,"InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCO,C22H43NO2,,353.329379616,YDKRGMXLBRWZJR,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,2.575874924659729 4633,1864,165,Terpenoids,Steroids,Cholestane steroids,0.45532227,ISDB,,,,,,,JEOZLTJHDSKQIT,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8212890625 4634,1862,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MTCFGRXMJLQNBG-REOHCLBHSA-N,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",N[C@@H](CO)C(=O)O,C3H7NO3,pos_1_1proton1acetonitrile,105.042593084,MTCFGRXMJLQNBG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 4635,1859,165,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_1proton1dmso,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4636,1859,165,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_1proton1dmso,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4637,1859,165,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_1proton1dmso,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4638,1859,165,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_1proton1dmso,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4639,1858,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7076272,ISDB,PDIGSOAOQOXRDU-WJPZTBRDSA-N,"InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,27,30H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m1/s1",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H48NO7P,,541.316839506,PDIGSOAOQOXRDU,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Homo sapiens,770315.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Primates'],['Hominidae'],['Unknown'],['Homo'],['Homo sapiens'],2,3,6.330508708953857 4640,1856,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,ITDYPNOEEHONAH-UKRRQHHQSA-N,"InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1",COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O,C16H16O7,pos_1_1proton2acetonitrile,320.0896028519999,ITDYPNOEEHONAH,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 4641,1856,275,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,0.0,MS1_match,ITDYPNOEEHONAH-UKRRQHHQSA-N,"InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1",COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O,C16H16O7,pos_1_1proton2acetonitrile,320.0896028519999,ITDYPNOEEHONAH,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 4642,1855,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ethylamine,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4643,1855,-1,,,,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4644,1855,-1,,,,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4645,1855,-1,,,,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4646,1851,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,KZSNJWFQEVHDMF-BYPYZUCNSA-N,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",CC(C)[C@H](N)C(=O)O,C5H11NO2,pos_2MH,117.078978592,KZSNJWFQEVHDMF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 4647,1848,133,Alkaloids,Ornithine alkaloids,Polyamines,0.7810197,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,9.624078750610352 4648,1848,133,Alkaloids,Ornithine alkaloids,Polyamines,0.7810197,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Galleria mellonella,952256.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Pyralidae'],['Unknown'],['Galleria'],['Galleria mellonella'],5,3,9.624078750610352 4649,1847,-1,,,,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1ammonium,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4650,1847,-1,,,,0.0,MS1_match,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,pos_1_1proton1acetonitrile,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4651,1847,-1,,,,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 4652,1847,-1,,,,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 4653,1847,-1,,,,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4654,1847,-1,,,,0.0,MS1_match,GJBXIPOYHVMPQJ-UHFFFAOYSA-N,"InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2",OCCCCCCCCCCCCCCCCO,C16H34O2,pos_1_1proton2acetonitrile,258.255880328,GJBXIPOYHVMPQJ,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4655,1846,-1,,,,0.36308083,ISDB,,,,,,,LGIKFBYSSJHCQR,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.452323317527771 4656,1843,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rhodomela confervoides,855466.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Rhodomela'],['Rhodomela confervoides'],2,1,4.417892932891846 4657,1843,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Polysiphonia lanosa,359042.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Vertebrata'],['Vertebrata lanosa'],2,1,4.417892932891846 4658,1843,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Polysiphonia stricta,670250.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Polysiphonia'],['Polysiphonia stricta'],2,1,4.417892932891846 4659,1843,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Polysiphonia urceolata,795169.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Polysiphonia'],['Polysiphonia urceolata'],2,1,4.417892932891846 4660,1843,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Polysiphonia morrowii,723100.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Polysiphonia'],['Polysiphonia morrowii'],2,1,4.417892932891846 4661,1842,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.38979355,ISDB,LNSIIDDYOVTXHK-KHHDSSOXSA-N,"InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m0/s1",CCC[C@@H](O)CCCC[C@H]1CCC[C@H]2N[C@@H](C)[C@H](O)C[C@@H]12,C18H35NO2,,297.26677936,LNSIIDDYOVTXHK,Fatty acids,Sphingolipids,Sphingoid bases,Didemnum,872818.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Didemnidae'],['Unknown'],['Didemnum'],['Unknown'],2,3,5.059174180030823 4662,1837,211,,,,0.26231867,ISDB,,,,,,,WWQIDHMOMSNGCJ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0492746829986572 4663,1834,-1,,,,0.7013003,ISDB,,,,,,,XBGIMYLOTRDXPK,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.805201292037964 4664,1833,197,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6559516,ISDB,RDIKFPRVLJLMER-UHFFFAOYSA-N,"InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)",CC(C)CC(NC(=O)C(C)N)C(=O)O,C9H18N2O3,,202.131742436,RDIKFPRVLJLMER,Amino acids and Peptides,Small peptides,Dipeptides,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],4,2,7.623806476593018 4665,1833,197,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6559516,ISDB,RDIKFPRVLJLMER-BQBZGAKWSA-N,"InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1",CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,C9H18N2O3,,202.131742436,RDIKFPRVLJLMER,Amino acids and Peptides,Small peptides,Dipeptides,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,2,7.623806476593018 4666,1832,130,Fatty acids,Fatty acyls,Fatty alcohols,0.22147791,ISDB,JYBXDWXPXSTXCT-UHFFFAOYSA-N,"InChI=1S/C20H20Cl2O6/c1-6-8(2)13-16(22)17(24)10(4)18(25)19(13)28-12-7-11(23)15(21)9(3)14(12)20(26)27-5/h6-7,23-25H,1-5H3",CC=C(C)c1c(Cl)c(O)c(C)c(O)c1Oc1cc(O)c(Cl)c(C)c1C(=O)OC,C20H20Cl2O6,,426.06369372,JYBXDWXPXSTXCT,Polyketides,Diphenyl ethers (DPEs),Fungal DPEs,Aspergillus unguis,339237.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus unguis'],1,0,1.8859116435050964 4667,1830,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4668,1830,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4669,1830,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 4670,1830,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,AUHZEENZYGFFBQ-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",Cc1cc(C)cc(C)c1,C9H12,pos_1_1proton1ammonium,120.093900384,AUHZEENZYGFFBQ,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4671,1827,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.7934126,ISDB,SYFFHZSTXDTJOS-OQNXJHIZSA-N,"InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(50-9)48-7-16-20(39)24(43)27(46)32(52-16)49-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(34)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33?/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3OC(Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O21,,772.2062083,SYFFHZSTXDTJOS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capparis spinosa,97170.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Capparaceae'],['Unknown'],['Capparis'],['Capparis spinosa'],5,3,9.67365050315857 4672,1826,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.56518734,ISDB,LDQHURFLDDRWGZ-UHFFFAOYSA-N,"InChI=1S/C11H14O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-7H,1H2,2-4H3",C=C(C)c1ccc(C)cc1OC,C11H14O,,162.104465068,LDQHURFLDDRWGZ,Terpenoids,Monoterpenoids,,Arnica montana,942734.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Arnica'],['Arnica montana'],4,2,7.260749340057373 4673,1826,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.56518734,ISDB,LDQHURFLDDRWGZ-UHFFFAOYSA-N,"InChI=1S/C11H14O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-7H,1H2,2-4H3",C=C(C)c1ccc(C)cc1OC,C11H14O,,162.104465068,LDQHURFLDDRWGZ,Terpenoids,Monoterpenoids,,Calea pilosa,7606941.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea pilosa'],4,2,7.260749340057373 4674,1824,-1,,,,0.0,MS1_match,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,pos_1_minus1proton1magnesium,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4675,1824,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-SSDOTTSWSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3/t7-/m1/s1",CS(=O)(=O)CC[C@H](O)CCN=C=S,C7H13NO3S2,pos_1_1proton1ethylamine,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum rhaeticum,425464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum rhaeticum'],6,0,6.0 4676,1824,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-SSDOTTSWSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3/t7-/m1/s1",CS(=O)(=O)CC[C@H](O)CCN=C=S,C7H13NO3S2,pos_1_1proton1ethylamine,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 4677,1824,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-UHFFFAOYSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3",CS(=O)(=O)CCC(O)CCN=C=S,C7H13NO3S2,pos_1_1proton1ethylamine,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 4678,1824,-1,,,,0.0,MS1_match,ZVDPYSVOZFINEE-BQBZGAKWSA-N,"InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O,C10H18N2O5,pos_1_minus1proton1magnesium,246.121571676,ZVDPYSVOZFINEE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4679,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 4680,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GLDQAMYCGOIJDV-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cccc(O)c1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,GLDQAMYCGOIJDV,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5 4681,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5 4682,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 4683,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 4684,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4685,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 4686,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 4687,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 4688,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5 4689,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 4690,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 4691,1823,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ILEDWLMCKZNDJK-UHFFFAOYSA-N,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",O=c1ccc2cc(O)c(O)cc2o1,C9H6O4,pos_1_1proton1ammonium,178.026608672,ILEDWLMCKZNDJK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4692,1821,-1,,,,0.42386106,ISDB,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.695444226264954 4693,1820,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 4694,1820,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 4695,1820,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HSPSXROIMXIJQW-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,HSPSXROIMXIJQW,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 4696,1819,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4697,1819,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4698,1819,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4699,1819,-1,,,,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4700,1819,-1,,,,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4701,1819,-1,,,,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4702,1816,311,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ammonium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4703,1816,311,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ammonium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4704,1813,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MFe,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4705,1813,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MFe,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4706,1811,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.8278629,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.81145167350769 4707,1810,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MNa,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4708,1810,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MNa,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 4709,1810,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MNa,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4710,1809,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4711,1809,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4712,1807,-1,,,,0.0,MS1_match,SCEPATPTKMFDSR-QDSFYBSMSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,SCEPATPTKMFDSR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 4713,1807,-1,,,,0.0,MS1_match,SCEPATPTKMFDSR-QDSFYBSMSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,SCEPATPTKMFDSR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 4714,1807,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 4715,1807,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4716,1807,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 4717,1807,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4718,1807,-1,,,,0.0,MS1_match,VRYWDBDPXMHHGE-HRPPYHBASA-N,"InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,VRYWDBDPXMHHGE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0 4719,1807,-1,,,,0.0,MS1_match,SWLAGPBCNLYKPV-IZTNLRHTSA-N,"InChI=1S/C33H40O20/c1-10-20(38)25(43)30(53-32-27(45)24(42)22(40)18(8-34)51-32)33(48-10)49-12-6-14(36)19-17(7-12)50-28(11-3-4-13(35)16(5-11)46-2)29(23(19)41)52-31-26(44)21(39)15(37)9-47-31/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3/t10-,15-,18+,20-,21-,22+,24-,25+,26+,27+,30+,31+,32-,33-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1O,C33H40O20,pos_1_1sodium,756.21129368,SWLAGPBCNLYKPV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 4720,1807,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-UHFFFAOYSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3",CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 4721,1807,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-WTSHROFVSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 4722,1807,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-UHFFFAOYSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3",CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 4723,1807,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-WTSHROFVSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 4724,1807,-1,,,,0.0,MS1_match,WLPJMCCYDZFCBL-HTMUFORZSA-N,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,WLPJMCCYDZFCBL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4725,1807,-1,,,,0.0,MS1_match,WLPJMCCYDZFCBL-HTMUFORZSA-N,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,WLPJMCCYDZFCBL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4726,1807,-1,,,,0.0,MS1_match,OVNMTUYAJFNFBZ-VGMNLMFASA-N,"InChI=1S/C33H40O20/c1-10-19(38)29(52-31-25(44)23(42)20(39)16(8-34)50-31)27(46)33(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)30(22(18)41)53-32-26(45)24(43)21(40)17(9-35)51-32/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,OVNMTUYAJFNFBZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 4727,1798,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_2_2proton1acetonitrile,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 4728,1796,-1,,,,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1sodium,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4729,1796,-1,,,,0.0,MS1_match,ACRCZNMXAOIEPP-UHFFFAOYSA-N,"InChI=1S/C24H24O11/c1-32-17-9-13(4-5-16(17)26)22-15(11-25)14-7-12(8-18(33-2)23(14)35-22)3-6-21(29)34-19(24(30)31)10-20(27)28/h3-9,15,19,22,25-26H,10-11H2,1-2H3,(H,27,28)(H,30,31)",COc1cc(C2Oc3c(OC)cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc3C2CO)ccc1O,C24H24O11,pos_2MFe,488.1318615879999,ACRCZNMXAOIEPP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4730,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4731,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,3,7.5 4732,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XHEFDIBZLJXQHF-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,C15H10O6,pos_1_1proton,286.04773804,XHEFDIBZLJXQHF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4733,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4734,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,3,7.5 4735,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4736,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 4737,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 4738,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 4739,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 4740,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4741,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4742,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4743,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4744,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 4745,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4746,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4747,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4748,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4749,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4750,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4751,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 4752,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4753,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,3,7.5 4754,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 4755,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 4756,1794,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 4757,1793,386,Polyketides,,,0.2623691,ISDB,,,,,,,IEUNGVZFLKERGL,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0494763851165771 4758,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4759,1791,-1,,,,0.0,MS1_match,BISZYPSIZGKOFA-LIHMENQRSA-N,"InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1",O=c1cc(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,BISZYPSIZGKOFA,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4760,1791,-1,,,,0.0,MS1_match,RDFLLVCQYHQOBU-ZOTFFYTFSA-O,"InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,C27H31O16+,pos_1_1proton,611.16066133209,RDFLLVCQYHQOBU,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4761,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4762,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-VMJMUREYSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,0,6.0 4763,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4764,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4765,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4766,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4767,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-VMJMUREYSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,0,6.0 4768,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4769,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4770,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4771,1791,-1,,,,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4772,1791,-1,,,,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4773,1791,-1,,,,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4774,1791,-1,,,,0.0,MS1_match,FYBMGZSDYDNBFX-YLOQOVPCSA-N,"InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18-,20+,21+,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,FYBMGZSDYDNBFX,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0 4775,1791,-1,,,,0.0,MS1_match,FYBMGZSDYDNBFX-YLOQOVPCSA-N,"InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18-,20+,21+,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,FYBMGZSDYDNBFX,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0 4776,1791,-1,,,,0.0,MS1_match,OTUCXMIQUNROBJ-JFNZIVIESA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,OTUCXMIQUNROBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 4777,1791,-1,,,,0.0,MS1_match,OTUCXMIQUNROBJ-JFNZIVIESA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,OTUCXMIQUNROBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4778,1791,-1,,,,0.0,MS1_match,MCTZMXCUYPDYNE-AHHFARBASA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,MCTZMXCUYPDYNE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4779,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 4780,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 4781,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0 4782,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4783,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4784,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 4785,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 4786,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0 4787,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4788,1791,-1,,,,0.0,MS1_match,WJLJMQTUQORVBM-UHFFFAOYSA-N,"InChI=1S/C27H30O16/c28-6-15-19(33)23(37)25(39)27(43-15)40-7-16-20(34)22(36)24(38)26(42-16)18-12(32)5-14-17(21(18)35)11(31)4-13(41-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(O)c12,C27H30O16,pos_1_1proton,610.15338488,WJLJMQTUQORVBM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 4789,1791,-1,,,,0.0,MS1_match,WJLJMQTUQORVBM-UHFFFAOYSA-N,"InChI=1S/C27H30O16/c28-6-15-19(33)23(37)25(39)27(43-15)40-7-16-20(34)22(36)24(38)26(42-16)18-12(32)5-14-17(21(18)35)11(31)4-13(41-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(O)c12,C27H30O16,pos_1_1proton,610.15338488,WJLJMQTUQORVBM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 4790,1790,519,Terpenoids,Triterpenoids,"Lanostane, Tirucallane and Euphane triterpenoids",0.5705683,ISDB,CMXCLTFHXRTSPB-WIXFNSMHSA-N,"InChI=1S/C30H44O2/c1-18(2)9-7-10-19(3)23-14-22-16-30(25(23)13-21(22)5)26-15-24-20(4)11-8-12-29(24,6)17-27(26)32-28(30)31/h9,13,15,19-20,22-23,25-27H,7-8,10-12,14,16-17H2,1-6H3/t19-,20-,22+,23-,25-,26-,27+,29+,30-/m0/s1",CC(C)=CCC[C@H](C)[C@@H]1C[C@@H]2C[C@]3(C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)[C@H]1C=C2C,C30H44O2,,436.334130648,CMXCLTFHXRTSPB,Terpenoids,Triterpenoids,"Lanostane, Tirucallane and Euphane triterpenoids",Helenium autumnale,483908.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Helenieae'],['Helenium'],['Helenium autumnale'],4,3,7.782273292541504 4791,1788,120,Alkaloids,Naphthalenes,Naphthalenones,0.0,MS1_match,FGCBPQOUONXDAL-OVHRRVLLSA-N,"InChI=1S/C11H20O6S/c12-4-7-8(13)9(14)10(15)11(17-7)16-6-2-1-3-18-5-6/h6-15H,1-5H2/t6-,7+,8+,9-,10+,11+/m0/s1",OC[C@H]1O[C@@H](O[C@H]2CCCSC2)[C@H](O)[C@@H](O)[C@@H]1O,C11H20O6S,pos_1_1proton,280.09805936,FGCBPQOUONXDAL,Alkaloids,,,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,1,6.5 4792,1782,-1,,,,0.0,MS1_match,KDVFRMMRZOCFLS-UHFFFAOYSA-N,"InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",CCCC(=O)C(=O)O,C5H8O3,pos_1_1proton1acetonitrile,116.047344116,KDVFRMMRZOCFLS,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4793,1781,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1sodium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4794,1781,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4795,1780,197,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6303593,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,2,7.521437168121338 4796,1780,197,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6303593,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,2,7.521437168121338 4797,1780,197,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6303593,ISDB,YDGMGEXADBMOMJ-UHFFFAOYSA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)",CN(C)C(=N)NCCCC(N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,2,7.521437168121338 4798,1779,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,LNIQZRIHAMVRJA-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3",COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1,C16H12O4,pos_1_1proton1dmso,268.073558864,LNIQZRIHAMVRJA,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4799,1778,509,Terpenoids,Steroids,Cholestane steroids,0.54186976,ISDB,GQVCGTRDXSDAHC-DDUFMXSOSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,29-/m0/s1",CO[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Mallotus nudiflorus,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.667479038238525 4800,1778,509,Terpenoids,Steroids,Cholestane steroids,0.54186976,ISDB,GQVCGTRDXSDAHC-UHFFFAOYSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3",COC1C=C2C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(O)CC12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Trewia nudiflora,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.667479038238525 4801,1776,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 4802,1775,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,pos_1_1potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4803,1775,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,pos_1_1potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 4804,1775,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,pos_1_1potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4805,1775,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,pos_1_1potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4806,1774,352,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NWALYIKBPXGTJR-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-10-5-3-4-9-12(10)8(7-13-9)6-11(14)16-2/h3-5,7,13H,6H2,1-2H3",COC(=O)Cc1c[nH]c2cccc(OC)c12,C12H13NO3,pos_2MHCH3CN,219.089543276,NWALYIKBPXGTJR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4807,1774,352,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,FSPZIMOQFCLSDP-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-12(14)7-9-8-13(16-2)11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3",COC(=O)Cc1cn(OC)c2ccccc12,C12H13NO3,pos_2MHCH3CN,219.089543276,FSPZIMOQFCLSDP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4808,1772,-1,,,,0.0,MS1_match,FNEZYOAZUSZZKH-UHFFFAOYSA-N,"InChI=1S/C24H26O12/c1-33-17-10-14(5-6-15(17)26)23(30)20(12-25)35-16-7-3-13(9-18(16)34-2)4-8-22(29)36-19(24(31)32)11-21(27)28/h3-10,19-20,23,25-26,30H,11-12H2,1-2H3,(H,27,28)(H,31,32)",COc1cc(C(O)C(CO)Oc2ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc2OC)ccc1O,C24H26O12,pos_1_1proton1ethylamine,506.1424262719999,FNEZYOAZUSZZKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4809,1772,-1,,,,0.0,MS1_match,QJTSRUOQQNGNIN-BHKGFAFJSA-N,"InChI=1S/C26H30O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)21(29)13-4-6-17(19(9-13)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20,22-24,26-28,30-32H,7,10-11H2,1-2H3/t14-,15+,20-,22-,23+,24-,26-/m1/s1",COc1cc(C[C@H]2C(=O)OC[C@@H]2C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H30O12,pos_1_1proton1ammonium,534.1737263999999,QJTSRUOQQNGNIN,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 4810,1766,128,Fatty acids,Fatty amides,Primary amides,0.6462884,ISDB,LYRFLYHAGKPMFH-UHFFFAOYSA-N,"InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)",CCCCCCCCCCCCCCCCCC(N)=O,C18H37NO,,283.287514804,LYRFLYHAGKPMFH,Fatty acids,Fatty amides,Primary amides,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.085153579711914 4811,1763,132,Amino acids and Peptides,Oligopeptides,Lipopeptides,0.3222649,ISDB,,,,,,,GAPPHVJLWSRLAC,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.2890596389770508 4812,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZGTUSQAQXWSMDW-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)",O=C1Cc2cc(O)ccc2N1,C8H7NO2,pos_1_1proton1acetonitrile,149.047678464,ZGTUSQAQXWSMDW,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4813,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,UBQKCCHYAOITMY-UHFFFAOYSA-N,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",Oc1ccccn1,C5H5NO,pos_2MH,95.03711378,UBQKCCHYAOITMY,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4814,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2_1magnesium,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4815,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2_1magnesium,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4816,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,LZEDEUNADWSJKX-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)",[O-][N+](O)=CCc1c[nH]c2ccccc12,C10H10N2O2,pos_1_1proton,190.07422756,LZEDEUNADWSJKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4817,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YLXMGRTUPUJSOT-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14)",NC(=O)CC1C(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton,190.07422756,YLXMGRTUPUJSOT,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4818,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DLPOANDLVJHGGA-SSDOTTSWSA-N,"InChI=1S/C10H10N2O2/c11-10(14)7-5-9(13)12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H2,11,14)(H,12,13)/t7-/m1/s1",NC(=O)[C@@H]1CC(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton,190.07422756,DLPOANDLVJHGGA,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4819,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_2_2proton,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4820,1760,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_2_2proton,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4821,1758,-1,,,,0.0,MS1_match,MRLGBUWOAFGOBH-LYFDQMJQSA-N,"InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15?,16+,17?,18?,19+,20+/m0/s1",C1CC2NC(C1)[C@]13CC(C[C@@H]4CCCN2[C@H]41)[C@H]1CCCCN1C3,C20H33N3,pos_2MK,315.267448056,MRLGBUWOAFGOBH,Alkaloids,Lysine alkaloids,Quinolizidine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4822,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4823,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 4824,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4825,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4826,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4827,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4828,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 4829,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4830,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4831,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 4832,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 4833,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 4834,1757,-1,,,,0.0,MS1_match,XMWHRVNVKDKBRG-UHNVWZDZSA-N,"InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,C5H13O7P,pos_1_1proton1acetonitrile,216.039889386,XMWHRVNVKDKBRG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4835,1756,-1,,,,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1sodium1acetonitrile,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4836,1755,48,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,1,6.5 4837,1754,-1,,,,0.29240605,ISDB,MWQCBVWCBTUPDQ-HZJYTTRNSA-N,"InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCO,C22H41NO2,,351.313729552,MWQCBVWCBTUPDQ,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,0,2.1696242094039917 4838,1751,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.57217836,ISDB,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.788713455200195 4839,1750,38,Fatty acids,Fatty esters,Wax monoesters,0.7298237,ISDB,,,,,,,CEZLGLLDSAKBNX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.919294834136963 4840,1747,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,TYCLBPSZSGTWCX-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1ccc(Cc2ncc[nH]2)cc1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,TYCLBPSZSGTWCX,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 4841,1747,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KDBJPLXCURQBOE-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)",Oc1ccc(Oc2cccc(Cc3ncc[nH]3)c2)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,KDBJPLXCURQBOE,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 4842,1747,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RQNSAUQJLRAUMV-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-6-2-4-15(13-19-23-9-10-24-19)20(17)26-16-5-1-3-14(11-16)12-18-21-7-8-22-18/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1cccc(Cc2ncc[nH]2)c1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,RQNSAUQJLRAUMV,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 4843,1747,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQANLWORMFUCPG-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24)",Oc1ccc(-c2cc(Cc3ncc[nH]3)ccc2O)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,XQANLWORMFUCPG,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 4844,1745,-1,,,,0.0,MS1_match,CWOJBEDMJKZKAB-JZYAIQKZSA-N,"InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/t11-,13-,14+,15-,16+/m1/s1",CSCCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO9S3,pos_1_1proton,477.116094572,CWOJBEDMJKZKAB,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4845,1745,-1,,,,0.0,MS1_match,CWOJBEDMJKZKAB-JTAHTJANSA-N,"InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12-/t11-,13-,14-,15-,16+/m0/s1",CSCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O,C16H31NO9S3,pos_1_1proton,477.116094572,CWOJBEDMJKZKAB,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Planodes virginica,598283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Planodes'],['Planodes virginica'],6,0,6.0 4846,1743,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1potassium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4847,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0 4848,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 4849,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4850,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 4851,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 4852,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4853,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 4854,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 4855,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 4856,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 4857,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 4858,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 4859,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 4860,1743,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1potassium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 4861,1743,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1potassium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 4862,1743,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1potassium,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 4863,1743,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1potassium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4864,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4865,1743,-1,,,,0.0,MS1_match,JGUZGNYPMHHYRK-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3",COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,C16H12O7,pos_1_1sodium,316.058302724,JGUZGNYPMHHYRK,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4866,1742,-1,,,,0.38548195,ISDB,IXSGXUXGUNZCPE-NXVNVTKWSA-N,"InChI=1S/C23H34O3/c1-5-18-21(25)13-20-17-7-6-15-12-16(26-14(2)24)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,15-17,19-20H,6-13H2,1-4H3/b18-5-/t15-,16+,17+,19-,20-,22-,23+/m0/s1",C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C,C23H34O3,,358.250794948,IXSGXUXGUNZCPE,Terpenoids,Steroids,Pregnane steroids,Ailanthus integrifolia,333756.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Simaroubaceae'],['Unknown'],['Ailanthus'],['Ailanthus integrifolia'],4,0,5.541927814483643 4867,1741,113,Alkaloids,Fatty acyls,Hydrocarbons,0.37509266,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.500370621681213 4868,1741,113,Alkaloids,Fatty acyls,Hydrocarbons,0.37509266,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.500370621681213 4869,1740,114,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.259684,ISDB,,,,,,,BNQQSSNRDHOSCW,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0387359857559204 4870,1739,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4871,1739,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4872,1739,-1,,,,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1proton1ethylamine,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4873,1738,-1,,,,0.0,MS1_match,YFXWTVLDSKSYLW-NSCUHMNNSA-N,"InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+",COc1cc(/C=C/C(=O)O)cc(O)c1O,C10H10O5,pos_1_1proton1acetonitrile,210.05282342,YFXWTVLDSKSYLW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4874,1738,-1,,,,0.0,MS1_match,YFXWTVLDSKSYLW-NSCUHMNNSA-N,"InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+",COc1cc(/C=C/C(=O)O)cc(O)c1O,C10H10O5,pos_1_1proton1acetonitrile,210.05282342,YFXWTVLDSKSYLW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 4875,1737,310,Amino acids and Peptides,Small peptides,Aminoacids,0.29030395,ISDB,CAOVWYZQMPNAFJ-UHFFFAOYSA-N,"InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)",Nc1ccccc1C(=O)CC(=O)C(=O)O,C10H9NO4,,207.053157768,CAOVWYZQMPNAFJ,Amino acids and Peptides,Small peptides,Aminoacids,Daphnia pulex,59086.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Branchiopoda'],['Diplostraca'],['Daphniidae'],['Unknown'],['Daphnia'],['Daphnia pulex'],3,3,5.661215782165527 4876,1735,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1proton,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4877,1733,554,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,0.85793036,ISDB,ZIXNWOVXWUYDLX-IIJHBXAKSA-N,"InChI=1S/C22H33NO2/c1-14-12-23-13-16-7-6-15-4-3-5-18(15)22(11-9-19(24)25)20(23)17(14)8-10-21(16,22)2/h5,14-17,20H,3-4,6-13H2,1-2H3,(H,24,25)/t14-,15+,16-,17-,20+,21+,22+/m1/s1",C[C@@H]1CN2C[C@H]3CC[C@@H]4CCC=C4[C@@]4(CCC(=O)O)[C@@H]2[C@@H]1CC[C@@]34C,C22H33NO2,,343.251129296,ZIXNWOVXWUYDLX,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Daphniphyllum calycinum,816930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Daphniphyllaceae'],['Unknown'],['Daphniphyllum'],['Daphniphyllum calycinum'],4,3,8.931721448898315 4878,1731,-1,,,,0.0,MS1_match,LLTRNSKZFVUNLQ-UHFFFAOYSA-N,"InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3",CSCCCCCCC=NO,C8H17NOS,pos_2MHNH3,175.103085164,LLTRNSKZFVUNLQ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4879,1724,-1,,,,0.0,MS1_match,SQVRNKJHWKZAKO-LUWBGTNYSA-N,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1",CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,C11H19NO9,pos_1_1proton1isopropanol,309.105981188,SQVRNKJHWKZAKO,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4880,1724,-1,,,,0.0,MS1_match,SHZGCJCMOBCMKK-PQMKYFCFSA-N,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1",C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,SHZGCJCMOBCMKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4881,1724,-1,,,,0.0,MS1_match,PNNNRSAQSRJVSB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6+/m0/s1",C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O,C6H12O5,pos_2MHCH3CN,164.068473484,PNNNRSAQSRJVSB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4882,1724,-1,,,,0.0,MS1_match,MPCAJMNYNOGXPB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,MPCAJMNYNOGXPB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4883,1724,-1,,,,0.0,MS1_match,CLSVEGLVXYAUSX-ARQDHWQXSA-N,"InChI=1S/C6H12O5/c1-10-5-3(7)2-11-6(9)4(5)8/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,CLSVEGLVXYAUSX,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4884,1724,-1,,,,0.0,MS1_match,UAXFCDNRLADBDZ-MOJAZDJTSA-N,"InChI=1S/C6H12O5/c1-10-5-4(8)3(7)2-11-6(5)9/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,UAXFCDNRLADBDZ,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4885,1724,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 4886,1724,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4887,1724,-1,,,,0.0,MS1_match,BITYXLXUCSKTJS-UHFFFAOYSA-N,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",CC(C)C(O)(CC(=O)O)C(=O)O,C7H12O5,pos_2MHNH3,176.068473484,BITYXLXUCSKTJS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4888,1723,-1,,,,0.507692,ISDB,CAMHHLOGFDZBBG-MSOLQXFVSA-N,"InChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1",CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC,C19H36O3,,312.266445012,CAMHHLOGFDZBBG,Fatty acids,Fatty Acids and Conjugates,Epoxy fatty acids,Xeranthemum annuum,265951.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Xeranthemum'],['Xeranthemum annuum'],4,0,6.030767917633057 4889,1721,-1,,,,0.0,MS1_match,NZTHZDNDYACBSX-FJNWEKAQSA-N,"InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1",COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C25H32O9,pos_2_1iron,476.204632604,NZTHZDNDYACBSX,Terpenoids,Steroids,Estrane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4890,1720,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1methanol,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4891,1720,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,pos_1_1proton1methanol,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4892,1720,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1methanol,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 4893,1720,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1methanol,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4894,1718,-1,,,,0.0,MS1_match,QUEDXNHFTDJVIY-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,QUEDXNHFTDJVIY,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4895,1718,-1,,,,0.0,MS1_match,QUEDXNHFTDJVIY-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,QUEDXNHFTDJVIY,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4896,1718,-1,,,,0.0,MS1_match,QUEDXNHFTDJVIY-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,QUEDXNHFTDJVIY,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4897,1718,-1,,,,0.0,MS1_match,QUEDXNHFTDJVIY-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,QUEDXNHFTDJVIY,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4898,1718,-1,,,,0.0,MS1_match,QUEDXNHFTDJVIY-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,QUEDXNHFTDJVIY,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4899,1718,-1,,,,0.0,MS1_match,QUEDXNHFTDJVIY-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,QUEDXNHFTDJVIY,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4900,1718,-1,,,,0.0,MS1_match,WGVKWNUPNGFDFJ-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,WGVKWNUPNGFDFJ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4901,1718,-1,,,,0.0,MS1_match,WGVKWNUPNGFDFJ-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,WGVKWNUPNGFDFJ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4902,1718,-1,,,,0.0,MS1_match,WGVKWNUPNGFDFJ-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,WGVKWNUPNGFDFJ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4903,1718,-1,,,,0.0,MS1_match,WGVKWNUPNGFDFJ-DQCZWYHMSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C28H48O2,pos_2MFe,416.3654307759999,WGVKWNUPNGFDFJ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4904,1718,-1,,,,0.0,MS1_match,XGIZPVUTLMXXTK-UHFFFAOYSA-N,"InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3",CC(C)C(C)CC(O)C(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C,C28H48O2,pos_2MFe,416.365430776,XGIZPVUTLMXXTK,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4905,1718,-1,,,,0.0,MS1_match,SUFZKUBNOVDJRR-UHFFFAOYSA-N,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3",CC(=CCc1cc(O)c(C)c(C)c1O)CCCC(C)CCCC(C)CCCC(C)C,C28H48O2,pos_2MFe,416.365430776,SUFZKUBNOVDJRR,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4906,1718,-1,,,,0.0,MS1_match,PFYSYVJVRRSPAP-PVRLSMEHSA-N,"InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-12-15(2)19(27-17(4)23)16(3)20(24)22-14-11-13-18(22)21(25)26/h15-16,18-19H,5-14H2,1-4H3,(H,25,26)/t15?,16-,18-,19-/m0/s1",CCCCCCCCC(C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O,C21H37NO5,pos_1_1proton1isopropanol,383.267173284,PFYSYVJVRRSPAP,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4907,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4908,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4909,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4910,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4911,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4912,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4913,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4914,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4915,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4916,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 4917,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4918,1717,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 4919,1716,-1,,,,0.0,MS1_match,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O10P,pos_1_1proton1methanol,276.024633246,BIRSGZKFKXLSJQ,Carbohydrates,Saccharides,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4920,1713,-1,,,,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton2acetonitrile,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4921,1713,-1,,,,0.0,MS1_match,RSTKLPZEZYGQPY-UHFFFAOYSA-N,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",O=C(O)C(=O)Cc1c[nH]c2ccccc12,C11H9NO3,pos_1_1proton1acetonitrile,203.058243148,RSTKLPZEZYGQPY,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4922,1712,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ethylamine,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4923,1712,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton1methanol,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4924,1712,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4925,1712,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4926,1712,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4927,1712,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4928,1710,-1,,,,0.0,MS1_match,OSZZBMLGHKRVIR-AMVWBUNWSA-N,"InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m0/s1",COc1cc([C@H]2Oc3c(O)cc(/C=C/CO)cc3[C@@H]2CO)ccc1O,C19H20O6,pos_1_1proton1dmso,344.12598836,OSZZBMLGHKRVIR,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4929,1710,-1,,,,0.0,MS1_match,OSZZBMLGHKRVIR-AMVWBUNWSA-N,"InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m0/s1",COc1cc([C@H]2Oc3c(O)cc(/C=C/CO)cc3[C@@H]2CO)ccc1O,C19H20O6,pos_1_1proton1dmso,344.12598836,OSZZBMLGHKRVIR,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4930,1709,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.50344455,ISDB,,,,,,,ZQNUNPUEOLDMCE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.0137782096862793 4931,1708,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,HJCMDXDYPOUFDY-WHFBIAKZSA-N,"InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,C8H15N3O4,pos_1_1proton1ethylamine,217.10625596,HJCMDXDYPOUFDY,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4932,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-UFZNHOCZSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.355260016,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4933,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-SELDZKRUSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 4934,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-GZKYLSGOSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4935,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-UFZNHOCZSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.355260016,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4936,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-SELDZKRUSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 4937,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-GZKYLSGOSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 4938,1704,162,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.71670425,ISDB,KIHAGWUUUHJRMS-JOCHJYFZSA-N,"InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN,C23H48NO7P,,481.316839506,KIHAGWUUUHJRMS,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.366816997528076 4939,1702,-1,,,,0.24041124,ISDB,DZOVBAVEJYPSLL-BPLDGKMQSA-N,"InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14-,15-/m1/s1",Cn1cncc1C[C@@H]1COC(=O)[C@H]1[C@H](O)c1ccccc1,C16H18N2O3,,286.131742436,DZOVBAVEJYPSLL,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Pilocarpus microphyllus,5762599.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Pilocarpus'],['Pilocarpus microphyllus'],4,0,4.961644947528839 4940,1702,-1,,,,0.24041124,ISDB,DZOVBAVEJYPSLL-CFVMTHIKSA-N,"InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14+,15-/m0/s1",Cn1cncc1C[C@H]1COC(=O)[C@H]1[C@@H](O)c1ccccc1,C16H18N2O3,,286.131742436,DZOVBAVEJYPSLL,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Cirsium japonicum,365894.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Cirsium'],['Cirsium japonicum'],4,0,4.961644947528839 4941,1698,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4942,1698,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4943,1696,-1,,,,0.0,MS1_match,NYLNHNDMNOPWAZ-ZLEFDVGRSA-N,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1",CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O7,pos_1_minus1proton2sodium,372.2148033639999,NYLNHNDMNOPWAZ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4944,1696,-1,,,,0.0,MS1_match,NYLNHNDMNOPWAZ-GJACTAIYSA-N,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15-,16-,17+,18+/m0/s1",CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C19H32O7,pos_1_minus1proton2sodium,372.214803364,NYLNHNDMNOPWAZ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4945,1696,-1,,,,0.0,MS1_match,NYLNHNDMNOPWAZ-ZLEFDVGRSA-N,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1",CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O7,pos_1_minus1proton2sodium,372.2148033639999,NYLNHNDMNOPWAZ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4946,1696,-1,,,,0.0,MS1_match,NYLNHNDMNOPWAZ-GJACTAIYSA-N,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15-,16-,17+,18+/m0/s1",CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C19H32O7,pos_1_minus1proton2sodium,372.214803364,NYLNHNDMNOPWAZ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 4947,1695,457,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4948,1695,457,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 4949,1695,457,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 4950,1695,457,,,,0.0,MS1_match,AUHZEENZYGFFBQ-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",Cc1cc(C)cc(C)c1,C9H12,pos_1_1proton1ammonium,120.093900384,AUHZEENZYGFFBQ,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4951,1694,-1,,,,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton1dmso,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4952,1693,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4953,1693,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 4954,1693,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 4955,1691,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MEFKEPWMEQBLKI-AIRLBKTGSA-O,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1",C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,C15H23N6O5S+,pos_1_1proton1acetonitrile,399.14451525609,MEFKEPWMEQBLKI,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4956,1688,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton1ammonium,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 4957,1687,-1,,,,0.0,MS1_match,ZOWGLPBEORHEPX-WBMJQRKESA-N,"InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1",COc1cc([C@@H]2Oc3c(O)cc(C=O)cc3[C@H]2CO)ccc1O,C17H16O6,pos_2MCa,316.094688232,ZOWGLPBEORHEPX,Shikimates and Phenylpropanoids,Lignans,Minor lignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4958,1686,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ethylamine,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4959,1686,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton1methanol,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4960,1686,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4961,1686,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4962,1686,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4963,1686,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 4964,1682,443,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1acetonitrile,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4965,1672,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.38516724,ISDB,QWTSMPKFTJSMFD-AZUAARDMSA-N,"InChI=1S/C20H26O/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17-15(13)8-11-21-17/h8,11-12,18H,5-7,9-10H2,1-4H3/t18-,20+/m0/s1",Cc1c2c(cc3occc13)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2,C20H26O,,282.198365452,QWTSMPKFTJSMFD,Terpenoids,Diterpenoids,Cassane diterpenoids,Guilandina bonduc,72917.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Unknown'],['Guilandina'],['Guilandina bonduc'],4,3,7.040668964385986 4966,1672,579,Terpenoids,Diterpenoids,Cassane diterpenoids,0.38516724,ISDB,QWTSMPKFTJSMFD-AZUAARDMSA-N,"InChI=1S/C20H26O/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17-15(13)8-11-21-17/h8,11-12,18H,5-7,9-10H2,1-4H3/t18-,20+/m0/s1",Cc1c2c(cc3occc13)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2,C20H26O,,282.198365452,QWTSMPKFTJSMFD,Terpenoids,Diterpenoids,Cassane diterpenoids,Caesalpinia crista,656774.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Unknown'],['Guilandina'],['Guilandina crista'],4,3,7.040668964385986 4967,1670,-1,,,,0.0,MS1_match,PBUXMVYWOSKHMF-WDSKDSINSA-N,"InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1",CSCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,C8H16N2O4S,pos_1_1proton1dmso,236.083077992,PBUXMVYWOSKHMF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4968,1669,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,BJLMUUKAICQBIY-UHFFFAOYSA-N,"InChI=1S/C25H37NO2/c1-2-3-12-19-24(27)20-15-9-7-5-4-6-8-10-16-21-25(28)26-22-23-17-13-11-14-18-23/h7,9,11,13-15,17-18,20H,2-6,8,10,12,16,19,21-22H2,1H3,(H,26,28)",CCCCCC(=O)C=CC=CCCCCCCCC(=O)NCc1ccccc1,C25H37NO2,pos_1_1proton1methanol,383.282429424,BJLMUUKAICQBIY,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4969,1669,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OKPZGMGCJRBZIN-XYMCEGRYSA-N,"InChI=1S/C25H37NO2/c1-2-3-4-5-6-8-14-19-24(27)20-15-9-7-10-16-21-25(28)26-22-23-17-12-11-13-18-23/h3-4,6,8,11-13,17-18H,2,5,7,9-10,14-16,19-22H2,1H3,(H,26,28)/b4-3-,8-6-",CC/C=C\C/C=C\CCC(=O)CCCCCCCC(=O)NCc1ccccc1,C25H37NO2,pos_1_1proton1methanol,383.282429424,OKPZGMGCJRBZIN,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4970,1669,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,DKMGVACNAAKVRR-MRBSYODNSA-N,"InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-24(27)20-16-21-25(28)26-22-23-17-13-12-14-18-23/h10-15,17-19H,2-9,16,20-22H2,1H3,(H,26,28)/b11-10+,19-15+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)NCc1ccccc1,C25H37NO2,pos_1_1proton1methanol,383.282429424,DKMGVACNAAKVRR,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 4971,1668,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,VAGGDCACZPJMFS-SQNIBIBYSA-N,"InChI=1S/C19H36O5/c1-3-4-5-9-12-17(21)18(22)15-14-16(20)11-8-6-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/t16-,17+,18+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)OC,C19H36O5,pos_1_1proton1acetonitrile,344.256274252,VAGGDCACZPJMFS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0 4972,1667,-1,,,,0.0,MS1_match,DCTLYFZHFGENCW-UUOKFMHZSA-N,"InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1",O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O,C10H13N4O9P,pos_1_1proton1ethylamine,364.042014626,DCTLYFZHFGENCW,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4973,1664,89,Fatty acids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,GLDOVTGHNKAZLK-UHFFFAOYSA-N,"InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3",CCCCCCCCCCCCCCCCCCO,C18H38O,pos_1_1proton2acetonitrile,270.292265836,GLDOVTGHNKAZLK,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 4974,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_1_1sodium,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4975,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_1_1sodium,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 4976,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4977,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 4978,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4979,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 4980,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4981,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 4982,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 4983,1662,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 4984,1658,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4985,1658,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4986,1657,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.75245357,ISDB,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.509814262390137 4987,1652,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,pos_1_1proton1ethylamine,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0 4988,1650,544,Fatty acids,Fatty acyls,Dicarboxylic acids,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 4989,1646,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.60336894,ISDB,WQGWDDDVZFFDIG-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",Oc1cccc(O)c1O,C6H6O3,,126.031694052,WQGWDDDVZFFDIG,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,8.913475751876831 4990,1643,-1,,,,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_1_1proton1acetonitrile,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4991,1643,-1,,,,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_1_1proton1acetonitrile,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4992,1643,-1,,,,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_1_1proton1acetonitrile,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 4993,1643,-1,,,,0.0,MS1_match,AXBCRVXFVXYBFX-CGJGEUGISA-N,"InChI=1S/C21H22O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-11,16,20,23H,12H2,1-3H3/b5-4+/t16-,20+/m1/s1",COc1ccc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2CO)cc1OC,C21H22O6,pos_2_2sodium,370.141638424,AXBCRVXFVXYBFX,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 4994,1643,-1,,,,0.0,MS1_match,OJQSYBOSDDVFNO-LXGOIASLSA-N,"InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1",Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C(=O)[C@@H]1C2,C20H15NO8,pos_2_2proton1ammonium,397.07976644,OJQSYBOSDDVFNO,Polyketides,Polycyclic aromatic polyketides,Tetracyclines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 4995,1642,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,HWMGTNOVUDIKRE-UWVGGRQHSA-N,"InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C13H16N2O5,pos_2MCH3CNNa,280.105921612,HWMGTNOVUDIKRE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 4996,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 4997,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 4998,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 4999,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5000,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 5001,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,6.5 5002,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 5003,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5 5004,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 5005,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 5006,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 5007,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 5008,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5009,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,KKSDGJDHHZEWEP-SNAWJCMRSA-N,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",O=C(O)/C=C/c1cccc(O)c1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,KKSDGJDHHZEWEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 5010,1640,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BTNMPGBKDVTSJY-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",O=C(O)C(=O)Cc1ccccc1,C9H8O3,pos_1_1proton1acetonitrile,164.047344116,BTNMPGBKDVTSJY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5011,1639,642,Amino acids and Peptides,Small peptides,Cardenolides,0.0,MS1_match,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,pos_2MCH3CNNa,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 5012,1639,642,Amino acids and Peptides,Small peptides,Cardenolides,0.0,MS1_match,ZVDPYSVOZFINEE-BQBZGAKWSA-N,"InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O,C10H18N2O5,pos_2MCH3CNNa,246.121571676,ZVDPYSVOZFINEE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 5013,1637,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5014,1637,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5015,1636,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.5489485,ISDB,,,,,,,TUMYWQSLAQAIDJ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.195794105529785 5016,1633,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.3387849,ISDB,,,,,,,RVSJNDKZLRQIIG,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3551396131515503 5017,1632,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.6705781,ISDB,,,,,,,XCADPUVJDQXSTQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.682312488555908 5018,1631,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_1_1proton1isopropanol,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 5019,1631,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_1_1proton1isopropanol,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 5020,1625,536,Shikimates and Phenylpropanoids,Lignans,Neolignans,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1proton1methanol,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5021,1624,-1,,,,0.0,MS1_match,WLWAYPFRKDSFCL-CNMJWYMJSA-N,"InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1",COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O,C31H40O15,pos_2_1iron,652.23672058,WLWAYPFRKDSFCL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5022,1622,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_1_1proton1methanol,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5023,1621,72,Amino acids and Peptides,Small peptides,Polyamines,0.65453625,ISDB,FONIWJIDLJEJTL-UHFFFAOYSA-N,"InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)",CC(=O)NCCCCNCCCN,C9H21N3O,,187.168462292,FONIWJIDLJEJTL,Alkaloids,Ornithine alkaloids,Polyamines,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,3,8.118144989013672 5024,1619,-1,,,,0.0,MS1_match,UFOFLILZAYNLQQ-NHPWUDTJSA-N,"InChI=1S/C26H33N3O4/c30-20-8-10-26-11-9-24(31)27-12-1-2-13-28-14-3-15-29(18-28)25(32)7-5-19-4-6-22(21(26)16-19)33-23(26)17-20/h4-7,9,11,16,20,23,30H,1-3,8,10,12-15,17-18H2,(H,27,31)/b7-5+,11-9+/t20-,23+,26-/m0/s1",O=C1/C=C/[C@]23CC[C@H](O)C[C@H]2Oc2ccc(cc23)/C=C/C(=O)N2CCCN(CCCCN1)C2,C26H33N3O4,pos_1_1sodium1acetonitrile,451.247106536,UFOFLILZAYNLQQ,Alkaloids,Ornithine alkaloids,Polyamines,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 5025,1618,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1proton1ethylamine,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5026,1614,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1sodium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 5027,1614,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1sodium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 5028,1614,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5029,1614,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5030,1614,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1sodium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 5031,1614,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1sodium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 5032,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5033,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5034,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 5035,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5036,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5037,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 5038,1612,-1,,,,0.33656648,ISDB,OMHJQGZJZUFMMT-AJHRVBBASA-N,"InChI=1S/C27H34O3/c28-19-11-8-17(9-12-19)6-4-2-1-3-5-7-20-21-14-15-22-23(27(29)30)13-10-18-16-24(20)26(21)25(18)22/h8-15,18,20-26,28H,1-7,16H2,(H,29,30)/t18-,20-,21-,22+,23-,24+,25-,26-/m1/s1",O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCCCc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43,C27H34O3,,406.250794948,OMHJQGZJZUFMMT,,,,Beilschmiedia ferruginea,6025446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Beilschmiedia'],['Beilschmiedia ferruginea'],4,0,5.346265912055969 5039,1611,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5040,1611,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5041,1611,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 5042,1611,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 5043,1611,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5044,1611,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5045,1611,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 5046,1611,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 5047,1610,33,Amino acids and Peptides,Small peptides,Aminoacids,0.43800867,ISDB,JANONUPBHGWOBP-QMMMGPOBSA-N,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1",N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O,C10H11NO4,,209.068807832,JANONUPBHGWOBP,Amino acids and Peptides,Small peptides,Aminoacids,Reseda luteola,359604.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Reseda'],['Reseda luteola'],5,3,8.252034664154053 5048,1610,33,Amino acids and Peptides,Small peptides,Aminoacids,0.43800867,ISDB,JANONUPBHGWOBP-QMMMGPOBSA-N,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1",N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O,C10H11NO4,,209.068807832,JANONUPBHGWOBP,Amino acids and Peptides,Small peptides,Aminoacids,Caylusea abyssinica,40012.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Caylusea'],['Caylusea abyssinica'],5,3,8.252034664154053 5049,1608,-1,,,,0.4326456,ISDB,VRJYLVZCUCQVBL-CCEZHUSRSA-N,"InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+",CO/C(=C1/C(=O)Nc2ccccc21)c1ccccc1,C16H13NO2,,251.094628656,VRJYLVZCUCQVBL,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,0,7.730582356452942 5050,1607,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton1ammonium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5 5051,1605,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,UBMDAKWARMURDL-FNORWQNLSA-N,"InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+",COc1cc(/C=C/C(=O)NCCCCNC(=N)N)ccc1O,C15H22N4O3,pos_1_1sodium,306.169190564,UBMDAKWARMURDL,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5052,1602,-1,,,,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_1_1proton1ethylamine,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5053,1602,-1,,,,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_1_1proton1ethylamine,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5054,1602,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1acetonitrile,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5055,1602,-1,,,,0.0,MS1_match,KVKJZZMEYYZNDI-CKMVWSRUSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15?/m1/s1",O=C(O)c1c[nH]c2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton1isopropanol,339.095416504,KVKJZZMEYYZNDI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5056,1602,-1,,,,0.0,MS1_match,KVKJZZMEYYZNDI-ZHZXCYKASA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1",O=C(O)c1c[nH]c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton1isopropanol,339.095416504,KVKJZZMEYYZNDI,,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0 5057,1602,-1,,,,0.0,MS1_match,VZZSVZUINKFSIE-UHFFFAOYSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2",O=C(OC1OC(CO)C(O)C(O)C1O)c1c[nH]c2cc(O)ccc12,C15H17NO8,pos_1_1proton1isopropanol,339.095416504,VZZSVZUINKFSIE,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5058,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5059,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5060,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5061,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 5062,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5063,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5064,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5065,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 5066,1602,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5067,1602,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5068,1601,-1,,,,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5069,1601,-1,,,,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5070,1601,-1,,,,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5071,1601,-1,,,,0.0,MS1_match,LWZACZCRAUQSLH-UHFFFAOYSA-N,"InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3",CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,C20H16O6,pos_2_2proton,352.094688232,LWZACZCRAUQSLH,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5072,1600,-1,,,,0.0,MS1_match,UOEFDXYUEPHESS-SYHAXYEDSA-N,"InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9-/m1/s1",CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C9H18O6,pos_1_1proton1isopropanol,222.110338296,UOEFDXYUEPHESS,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5073,1598,100,,,,0.0,MS1_match,NSHPHXHGRHSMIK-JRIKCGFMSA-N,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,C20H29NO5S,pos_2MCa,395.176644028,NSHPHXHGRHSMIK,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5074,1597,88,Polyketides,Phloroglucinols,Acyl phloroglucinols,0.21083225,ISDB,JINZJFKZMGSFPI-UHFFFAOYSA-N,"InChI=1S/C25H28O10/c1-10(2)5-16(28)18-22(32)12(20(30)14(8-26)24(18)34)7-13-21(31)15(9-27)25(35)19(23(13)33)17(29)6-11(3)4/h8-11,30-35H,5-7H2,1-4H3",CC(C)CC(=O)c1c(O)c(C=O)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O,C25H28O10,,488.168247096,JINZJFKZMGSFPI,Polyketides,Phloroglucinols,Acyl phloroglucinols,Eucalyptus saligna,422184.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Eucalypteae'],['Eucalyptus'],['Eucalyptus saligna'],4,3,6.343329012393951 5075,1595,18,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1acetonitrile,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5076,1593,317,Alkaloids,Small peptides,Dipeptides,0.26220918,ISDB,JTEDVYBZBROSJT-UHFFFAOYSA-N,"InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)",O=C(O)CCCc1c[nH]c2ccccc12,C12H13NO2,,203.094628656,JTEDVYBZBROSJT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Tropaeolum majus,948930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Tropaeolaceae'],['Unknown'],['Tropaeolum'],['Tropaeolum majus'],5,1,6.548836708068848 5077,1592,-1,,,,0.0,MS1_match,RDBVQLRPLJFYBG-UHFFFAOYSA-N,"InChI=1S/C18H21N5O5/c1-27-11-5-3-2-4-10(11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)",COc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,C18H21N5O5,pos_2MFe,387.1542687719999,RDBVQLRPLJFYBG,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5078,1592,-1,,,,0.0,MS1_match,YUPMHVHUPBAVAS-UHFFFAOYSA-N,"InChI=1S/C18H21N5O5/c1-27-11-4-2-3-10(5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)",COc1cccc(CNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1,C18H21N5O5,pos_2MFe,387.1542687719999,YUPMHVHUPBAVAS,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5079,1592,-1,,,,0.0,MS1_match,WZYAUKMTQSILGU-UHFFFAOYSA-N,"InChI=1S/C21H28O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h13-15,24H,2,4-11H2,1,3H3",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)OCC,C21H28O5,pos_1_minus1proton1iron,360.1936739959999,WZYAUKMTQSILGU,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5080,1592,-1,,,,0.0,MS1_match,FGSSZPPPKWMFHU-UHFFFAOYSA-N,"InChI=1S/C21H28O5/c1-10-7-20-8-11(10)5-6-12(20)21-9-18(2,3)16(24)19(4,17(25)26-21)14(21)13(20)15(22)23/h11-14,16,24H,1,5-9H2,2-4H3,(H,22,23)",C=C1CC23CC1CCC2C12CC(C)(C)C(O)C(C)(C(=O)O1)C2C3C(=O)O,C21H28O5,pos_1_minus1proton1iron,360.1936739959999,FGSSZPPPKWMFHU,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5081,1592,-1,,,,0.0,MS1_match,HXXWOTACTCHYKM-BZIKKZRNSA-N,"InChI=1S/C14H26N2O8S2/c15-7(13(21)22)6-25-4-2-1-3-9(16-23)26-14-12(20)11(19)10(18)8(5-17)24-14/h7-8,10-12,14,17-20,23H,1-6,15H2,(H,21,22)/b16-9-/t7-,8+,10+,11-,12+,14-/m0/s1",N[C@@H](CSCCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,C14H26N2O8S2,pos_1_1proton,414.113057792,HXXWOTACTCHYKM,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca vesicaria,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 5082,1592,-1,,,,0.0,MS1_match,HXXWOTACTCHYKM-BZIKKZRNSA-N,"InChI=1S/C14H26N2O8S2/c15-7(13(21)22)6-25-4-2-1-3-9(16-23)26-14-12(20)11(19)10(18)8(5-17)24-14/h7-8,10-12,14,17-20,23H,1-6,15H2,(H,21,22)/b16-9-/t7-,8+,10+,11-,12+,14-/m0/s1",N[C@@H](CSCCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,C14H26N2O8S2,pos_1_1proton,414.113057792,HXXWOTACTCHYKM,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 5083,1591,-1,,,,0.0,MS1_match,WUUGFSXJNOTRMR-UHFFFAOYSA-N,"InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)",CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,C11H15N5O3S,pos_2MK,297.08956034,WUUGFSXJNOTRMR,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5084,1589,258,Shikimates and Phenylpropanoids,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_2_2sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 5085,1588,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,GVJMTMMPLOGKCG-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)",COc1cccc(C(=O)O)c1CC#N,C10H9NO3,pos_1_1proton,191.058243148,GVJMTMMPLOGKCG,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5086,1586,-1,,,,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_2MFe,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5087,1582,106,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,OCWLYWIFNDCWRZ-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3",CCC(C)C(=O)OC,C6H12O2,pos_1_1proton1ammonium,116.083729624,OCWLYWIFNDCWRZ,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5088,1580,204,Amino acids and Peptides,Small peptides,Dipeptides,0.31135246,ISDB,GGEHGIPZDUKHHM-UHFFFAOYSA-N,"InChI=1S/C17H26O5/c1-9-12-11(22-15(9)19)8-16(3)6-5-7-17(4,20)14(16)13(12)21-10(2)18/h9,11-14,20H,5-8H2,1-4H3",CC(=O)OC1C2C(CC3(C)CCCC(C)(O)C13)OC(=O)C2C,C17H26O5,,310.178023932,GGEHGIPZDUKHHM,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Gonospermum ferulaceum,748953.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Tanacetum'],['Tanacetum ferulaceum'],4,0,5.245409846305847 5089,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1methanol,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 5090,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5091,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 5092,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5093,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5094,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_2MFe,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5095,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,AGBQKNBQESQNJD-UHFFFAOYSA-N,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",O=C(O)CCCCC1CCSS1,C8H14O2S2,pos_1_1proton1ethylamine,206.043521688,AGBQKNBQESQNJD,Fatty acids,Fatty Acids and Conjugates,Thia fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5096,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1dmso,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5097,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1dmso,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 5098,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 5099,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 5100,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 5101,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 5102,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 5103,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 5104,1579,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5105,1577,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.834695,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.838779926300049 5106,1577,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.834695,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.838779926300049 5107,1577,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.834695,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.838779926300049 5108,1576,253,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.6390845,ISDB,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,10.05633807182312 5109,1576,253,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.6390845,ISDB,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.05633807182312 5110,1572,-1,,,,0.0,MS1_match,SOPNAJGCRZOBBZ-UHFFFAOYSA-N,"InChI=1S/C8H15NO2S2/c1-3-11-8(12)9-6-4-5-7-13(2)10/h5,7H,3-4,6H2,1-2H3,(H,9,12)",CCOC(S)=NCCC=C[S+](C)[O-],C8H15NO2S2,pos_1_1proton1isopropanol,221.05442072,SOPNAJGCRZOBBZ,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5111,1571,45,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5112,1571,45,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 5113,1571,45,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 5114,1571,45,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1ethylamine,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 5115,1571,45,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1ethylamine,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 5116,1569,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_1_1proton1methanol,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5117,1569,216,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GRUGZHAOXOPASC-UHFFFAOYSA-N,"InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)",CSCCCCC(=O)C(=O)O,C7H12O3S,pos_1_1proton1isopropanol,176.050715244,GRUGZHAOXOPASC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5118,1568,113,Alkaloids,Fatty acyls,Hydrocarbons,0.38433447,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.537337899208069 5119,1568,113,Alkaloids,Fatty acyls,Hydrocarbons,0.38433447,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.537337899208069 5120,1566,-1,,,,0.0,MS1_match,XKHCEDYSKNATME-YSTUJMKBSA-N,"InChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,C26H39NO2,pos_2_2proton1acetonitrile,397.298079488,XKHCEDYSKNATME,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5121,1565,86,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.42123023,ISDB,AUJXJFHANFIVKH-UHFFFAOYSA-N,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3",COC(=O)C=Cc1ccc(O)c(OC)c1,C11H12O4,,208.073558864,AUJXJFHANFIVKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,9.184920907020569 5122,1564,-1,,,,0.0,MS1_match,LGJMUZUPVCAVPU-HRJGVYIJSA-N,"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H52O,pos_1_minus1proton2sodium,416.4018162839999,LGJMUZUPVCAVPU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5123,1564,-1,,,,0.0,MS1_match,LGJMUZUPVCAVPU-SVORYWJGSA-N,"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24?,25?,26?,27?,28+,29-/m0/s1",CC[C@@H](CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C)C(C)C,C29H52O,pos_1_minus1proton2sodium,416.401816284,LGJMUZUPVCAVPU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5124,1564,-1,,,,0.0,MS1_match,LGJMUZUPVCAVPU-HRJGVYIJSA-N,"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H52O,pos_1_minus1proton2sodium,416.4018162839999,LGJMUZUPVCAVPU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5125,1564,-1,,,,0.0,MS1_match,LGJMUZUPVCAVPU-SVORYWJGSA-N,"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24?,25?,26?,27?,28+,29-/m0/s1",CC[C@@H](CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C)C(C)C,C29H52O,pos_1_minus1proton2sodium,416.401816284,LGJMUZUPVCAVPU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5126,1564,-1,,,,0.0,MS1_match,IJSLGIMUXIRGLK-UNOJTMJMSA-N,"InChI=1S/C29H52O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h20-27,30H,6-19H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1",CC(C)[C@H](CCO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C,C29H52O,pos_1_minus1proton2sodium,416.4018162839999,IJSLGIMUXIRGLK,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5127,1564,-1,,,,0.0,MS1_match,IJSLGIMUXIRGLK-UNOJTMJMSA-N,"InChI=1S/C29H52O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h20-27,30H,6-19H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1",CC(C)[C@H](CCO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C,C29H52O,pos_1_minus1proton2sodium,416.4018162839999,IJSLGIMUXIRGLK,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5128,1563,541,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5129,1562,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5130,1560,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5279164,ISDB,DZNQMARSUVZEMD-VHKGBJFMSA-N,"InChI=1S/C21H34O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h14-17,22H,4-13H2,1-3H3/t14-,15-,16-,17+,19+,20-,21+/m1/s1",COC(=O)[C@@H]1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3,C21H34O3,,334.250794948,DZNQMARSUVZEMD,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Baccharis minutiflora,7600036.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis minutiflora'],4,2,7.111665487289429 5131,1560,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5279164,ISDB,DZNQMARSUVZEMD-VHKGBJFMSA-N,"InChI=1S/C21H34O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h14-17,22H,4-13H2,1-3H3/t14-,15-,16-,17+,19+,20-,21+/m1/s1",COC(=O)[C@@H]1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3,C21H34O3,,334.250794948,DZNQMARSUVZEMD,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Beyeria leschenaultii,526463.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Ricinocarpeae'],['Beyeria'],['Beyeria leschenaultii'],4,2,7.111665487289429 5132,1560,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5279164,ISDB,DZNQMARSUVZEMD-CRBQNXBKSA-N,"InChI=1S/C21H34O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h14-17,22H,4-13H2,1-3H3/t14-,15-,16+,17-,19+,20-,21+/m1/s1",COC(=O)[C@@H]1C[C@@]23CC[C@H]4[C@](C)(CO)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3,C21H34O3,,334.250794948,DZNQMARSUVZEMD,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Annona senegalensis,546788.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona senegalensis'],4,2,7.111665487289429 5133,1559,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,UBMDAKWARMURDL-FNORWQNLSA-N,"InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+",COc1cc(/C=C/C(=O)NCCCCNC(=N)N)ccc1O,C15H22N4O3,pos_1_1sodium,306.169190564,UBMDAKWARMURDL,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5134,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5135,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 5136,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5 5137,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5138,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 5139,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5140,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5 5141,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 5142,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5143,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 5144,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5145,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5146,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5147,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5148,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5149,1558,334,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5150,1556,114,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,LQJKLTWHJMDOQD-UHFFFAOYSA-N,"InChI=1S/C31H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(33)32-29-30-26-23-22-24-27-30/h9-10,22-24,26-27H,2-8,11-21,25,28-29H2,1H3,(H,32,33)",CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C31H53NO,pos_1_1proton1methanol,455.412715316,LQJKLTWHJMDOQD,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5151,1553,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,MBDOYVRWFFCFHM-SNAWJCMRSA-N,"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",CCC/C=C/C=O,C6H10O,pos_1_1proton1dmso,98.07316494,MBDOYVRWFFCFHM,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5152,1552,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.32250968,ISDB,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.790038704872131 5153,1551,-1,,,,0.0,MS1_match,JUVIOZPCNVVQFO-HBGVWJBISA-N,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,C23H22O6,pos_1_1proton1dmso,394.141638424,JUVIOZPCNVVQFO,Shikimates and Phenylpropanoids,Isoflavonoids,Rotenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5154,1550,-1,,,,0.20106135,ISDB,QIVLWPIJESKEMW-JHJDZIRVSA-N,"InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1",C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)[C@H]1CC/C(C)=C/COC(C)=O,C37H60O5,,584.4440750199999,QIVLWPIJESKEMW,Terpenoids,Diterpenoids,Labdane diterpenoids,Pinalia japonica,3979206.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Conchidium'],['Conchidium japonicum'],4,0,4.804245412349701 5155,1550,-1,,,,0.20106135,ISDB,QIVLWPIJESKEMW-JHJDZIRVSA-N,"InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1",C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)[C@H]1CC/C(C)=C/COC(C)=O,C37H60O5,,584.4440750199999,QIVLWPIJESKEMW,Terpenoids,Diterpenoids,Labdane diterpenoids,Conchidium japonicum,3979206.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Conchidium'],['Conchidium japonicum'],4,0,4.804245412349701 5156,1547,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1potassium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5157,1547,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1potassium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5158,1546,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5159,1546,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5160,1546,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5161,1546,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5162,1546,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5163,1545,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5164,1545,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5165,1545,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 5166,1545,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5167,1545,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JZKXXXDKRQWDET-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1cccc(O)c1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,JZKXXXDKRQWDET,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5168,1539,-1,,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ethylamine,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5169,1538,-1,,,,0.48925674,ISDB,KUQPQYWNBDCSDN-UHFFFAOYSA-N,"InChI=1S/C14H18O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h7-8H,5-6H2,1-4H3",COc1cc2c(cc1C(C)=O)CCC(C)(C)O2,C14H18O3,,234.125594436,KUQPQYWNBDCSDN,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratum conyzoides,885278.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratum'],['Ageratum conyzoides'],4,0,5.957026958465576 5170,1537,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1potassium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5171,1536,-1,,,,0.0,MS1_match,RKEBXTALJSALNU-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,C35H36N4O5,pos_1_1proton,592.268570252,RKEBXTALJSALNU,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5172,1536,-1,,,,0.0,MS1_match,NSFSLUUZQIAOOX-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C,C35H36N4O5,pos_1_1proton,592.268570252,NSFSLUUZQIAOOX,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5173,1535,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5174,1535,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 5175,1535,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5176,1535,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5177,1535,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 5178,1533,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 5179,1533,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 5180,1533,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 5181,1533,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,6.5 5182,1533,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-GJZGRUSLSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 5183,1533,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5184,1533,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5 5185,1531,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.7419358,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,3,8.467743158340454 5186,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Oryza sativa,709894.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Oryzeae'],['Oryza'],['Oryza sativa'],4,0,5.105079889297485 5187,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Glycyrrhiza glabra,554264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Galegeae'],['Glycyrrhiza'],['Glycyrrhiza glabra'],4,0,5.105079889297485 5188,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Ononis repens,1047599.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Trifolieae'],['Ononis'],['Ononis repens'],4,0,5.105079889297485 5189,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Pyrus communis,972654.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Maleae'],['Pyrus'],['Pyrus communis'],4,0,5.105079889297485 5190,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],4,0,5.105079889297485 5191,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Prunus persica,259054.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus persica'],4,0,5.105079889297485 5192,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Prunus armeniaca,217632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus armeniaca'],4,0,5.105079889297485 5193,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Cucumis melo,1006256.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cucurbitales'],['Cucurbitaceae'],['Benincaseae'],['Cucumis'],['Cucumis melo'],4,0,5.105079889297485 5194,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Citrus paradisi,3942423.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Citrus'],['Citrus aurantium'],4,0,5.105079889297485 5195,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,5.105079889297485 5196,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Olea europaea,23729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Oleaceae'],['Oleeae'],['Olea'],['Olea europaea'],4,0,5.105079889297485 5197,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,0,5.105079889297485 5198,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Solanum tuberosum,494835.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum tuberosum'],4,0,5.105079889297485 5199,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Hibiscus syriacus,930407.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Unknown'],['Hibiscus'],['Hibiscus syriacus'],4,0,5.105079889297485 5200,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,5.105079889297485 5201,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-UHFFFAOYSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Crocus sativus,542824.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Croceae'],['Crocus'],['Crocus sativus'],4,0,5.105079889297485 5202,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Dracaena draco,107686.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Dracaena'],['Dracaena draco'],4,0,5.105079889297485 5203,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Diospyros kaki,352883.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros kaki'],4,0,5.105079889297485 5204,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Celastrus orbiculatus,56757.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Celastrales'],['Celastraceae'],['Unknown'],['Celastrus'],['Celastrus orbiculatus'],4,0,5.105079889297485 5205,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Zea mays,605194.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Andropogoneae'],['Zea'],['Zea mays'],4,0,5.105079889297485 5206,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Rosa pomifera,1091505.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Unknown'],['Rosa'],['Rosa villosa'],4,0,5.105079889297485 5207,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Pisum sativum,359905.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Pisum'],['Pisum sativum'],4,0,5.105079889297485 5208,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Rosa villosa,1091505.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Unknown'],['Rosa'],['Rosa villosa'],4,0,5.105079889297485 5209,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Dovyalis,196514.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Salicaceae'],['Flacourtieae'],['Dovyalis'],['Unknown'],4,0,5.105079889297485 5210,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-UHFFFAOYSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Passiflora edulis,183517.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Passifloraceae'],['Unknown'],['Passiflora'],['Passiflora edulis'],4,0,5.105079889297485 5211,1529,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.6338617,ISDB,CQKNELOTFUSOTP-HMTIOLNVSA-N,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO,C18H37NO3,,315.277344044,CQKNELOTFUSOTP,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.035446882247925 5212,1528,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1potassium,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5213,1527,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.5895162,ISDB,RJLAJQDKXWWUNG-UHFFFAOYSA-N,"InChI=1S/C13H18O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-5,10,13-14H,6-7H2,1-3H3",Cc1ccc(C)c2c1CCC(C)C2O,C13H18O,,190.135765196,RJLAJQDKXWWUNG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,7.858064889907837 5214,1526,302,Alkaloids,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_1_1sodium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5215,1526,302,Alkaloids,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_1_1sodium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5216,1525,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7341423,ISDB,SKOJWJADWCAPSY-FGZHOGPDSA-N,"InChI=1S/C23H48NO7P/c1-20(2)14-12-10-8-7-9-11-13-15-21(3)23(26)29-18-22(25)19-31-32(27,28)30-17-16-24(4,5)6/h20-22,25H,7-19H2,1-6H3/t21-,22-/m1/s1",CC(C)CCCCCCCCC[C@@H](C)C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C23H48NO7P,,481.316839506,SKOJWJADWCAPSY,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Stelletta,662723.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Tetractinellida'],['Ancorinidae'],['Unknown'],['Stelletta'],['Unknown'],2,3,6.4365692138671875 5217,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus unguiculatus,362065.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus unguiculatus'],1,3,3.409791350364685 5218,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-ALQDXPNJSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13?,19-14+,28-15?,29-16+,30-18?,31-20+,36-24-",CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C1(C)CC(O)CC1(C)C,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus californianus,1025558.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus californianus'],1,3,3.409791350364685 5219,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Fusinus perplexus,2898055.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Gastropoda'],['Neogastropoda'],['Fasciolariidae'],['Unknown'],['Fusinus'],['Fusinus perplexus'],1,3,3.409791350364685 5220,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Patiria pectinifera,977093.0,['Eukaryota'],['Metazoa'],['Echinodermata'],['Asteroidea'],['Valvatida'],['Asterinidae'],['Unknown'],['Patiria'],['Patiria pectinifera'],1,3,3.409791350364685 5221,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Asterias amurensis,721266.0,['Eukaryota'],['Metazoa'],['Echinodermata'],['Asteroidea'],['Forcipulatida'],['Asteriidae'],['Unknown'],['Asterias'],['Asterias amurensis'],1,3,3.409791350364685 5222,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus edulis,499751.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus edulis'],1,3,3.409791350364685 5223,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Styela clava,750983.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Styela'],['Styela clava'],1,3,3.409791350364685 5224,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Aplidium pliciferum,861221.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Polyclinidae'],['Unknown'],['Aplidium'],['Aplidium pliciferum'],1,3,3.409791350364685 5225,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Botryllus schlosseri,487091.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Botryllus'],['Botryllus schlosseri'],1,3,3.409791350364685 5226,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Styela plicata,750985.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Styela'],['Styela plicata'],1,3,3.409791350364685 5227,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Halocynthia roretzi,672826.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Pyuridae'],['Unknown'],['Halocynthia'],['Halocynthia roretzi'],1,3,3.409791350364685 5228,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.409791350364685 5229,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.409791350364685 5230,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus coruscus,362065.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus unguiculatus'],1,3,3.409791350364685 5231,1524,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Ciona intestinalis,744224.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Cionidae'],['Unknown'],['Ciona'],['Ciona intestinalis'],1,3,3.409791350364685 5232,1523,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5233,1523,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5234,1523,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5235,1523,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5236,1523,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5237,1522,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5238,1522,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,YMDXZJFXQJVXBF-STHAYSLISA-N,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",C[C@@H]1O[C@@H]1P(=O)(O)O,C3H7O4P,pos_1_1proton1ethylamine,138.008195334,YMDXZJFXQJVXBF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5239,1520,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.80475724,ISDB,NPTAQBFHUNRJAR-UHFFFAOYSA-N,"InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)",ON=C(S)Cc1c[nH]c2ccccc12,C10H10N2OS,,206.05138394,NPTAQBFHUNRJAR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.719028949737549 5240,1514,-1,,,,0.0,MS1_match,GXLQUHPXGLZNGE-UHFFFAOYSA-N,"InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,C27H30O15,pos_1_1sodium,594.15847026,GXLQUHPXGLZNGE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5241,1514,-1,,,,0.0,MS1_match,QBRPMUNMCISYMM-KETMJRJWSA-N,"InChI=1S/C27H30O15/c28-7-15-19(32)23(36)25(38)27(42-15)39-8-16-20(33)22(35)24(37)26(41-16)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(29)4-2-9/h1-6,15-16,19-20,22-29,31-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C27H30O15,pos_1_1sodium,594.15847026,QBRPMUNMCISYMM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 5242,1514,-1,,,,0.0,MS1_match,SFNFQCXADNWOCI-KETMJRJWSA-N,"InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(41-15)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(4-2-9)39-27-25(38)23(36)20(33)16(8-29)42-27/h1-6,15-16,19-20,22-29,31-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C27H30O15,pos_1_1sodium,594.15847026,SFNFQCXADNWOCI,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 5243,1514,-1,,,,0.0,MS1_match,ZCSDEGFPWXFQLB-WRHRXROUSA-N,"InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,ZCSDEGFPWXFQLB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 5244,1514,-1,,,,0.0,MS1_match,ZCSDEGFPWXFQLB-SFIZVBBHSA-N,"InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22-,23-,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,ZCSDEGFPWXFQLB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5245,1514,-1,,,,0.0,MS1_match,SOVOSNMYOLGARG-UHFFFAOYSA-N,"InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(39-9)38-8-15-18(31)21(34)24(37)27(42-15)40-12-6-13(29)16-14(7-12)41-25(22(35)19(16)32)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-21,23-24,26-31,33-37H,8H2,1H3",CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O,C27H30O15,pos_1_1sodium,594.15847026,SOVOSNMYOLGARG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5246,1514,-1,,,,0.0,MS1_match,OHOBPOYHROOXEI-UWBNHKQISA-N,"InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15-,17+,18-,20-,21-,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,OHOBPOYHROOXEI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0 5247,1514,-1,,,,0.0,MS1_match,OHOBPOYHROOXEI-UWBNHKQISA-N,"InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15-,17+,18-,20-,21-,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,OHOBPOYHROOXEI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0 5248,1514,-1,,,,0.0,MS1_match,JYXSWDCPHRTYGU-VYARGGPUSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,JYXSWDCPHRTYGU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 5249,1514,-1,,,,0.0,MS1_match,JYXSWDCPHRTYGU-HMZYCSBUSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17+,18+,20+,21+,22-,23-,26+,27+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,JYXSWDCPHRTYGU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5250,1514,-1,,,,0.0,MS1_match,JYXSWDCPHRTYGU-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,JYXSWDCPHRTYGU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 5251,1514,-1,,,,0.0,MS1_match,JYXSWDCPHRTYGU-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,JYXSWDCPHRTYGU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 5252,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 5253,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 5254,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 5255,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-ZFDPGQBLSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5256,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-ZFDPGQBLSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 5257,1514,-1,,,,0.0,MS1_match,MBLYALXOUBKFNE-QBEDIBAASA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20?,21-,22-,23?,26-,27+/m0/s1",CC1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c2=O)[C@@H](O)C(O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,MBLYALXOUBKFNE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5258,1514,-1,,,,0.0,MS1_match,OAWWBEBEOJVTMC-UHFFFAOYSA-N,"InChI=1S/C27H30O15/c28-8-14-19(32)22(35)25(37)42-26(14)39-16-6-12(31)5-15-13(16)7-17(24(38-15)10-1-3-11(30)4-2-10)40-27-23(36)21(34)20(33)18(9-29)41-27/h1-7,14,18-23,25-30,32-37H,8-9H2",O=c1cc2oc(-c3ccc(O)cc3)c(OC3OC(CO)C(O)C(O)C3O)cc-2c(OC2OC(O)C(O)C(O)C2CO)c1,C27H30O15,pos_1_1sodium,594.15847026,OAWWBEBEOJVTMC,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 5259,1514,-1,,,,0.0,MS1_match,RRZDYPCTVWWHHW-ASOIEMBXSA-N,"InChI=1S/C27H30O15/c28-7-15-19(33)22(36)23(37)27(41-15)42-26-20(34)16(8-29)40-25(24(26)38)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23-,24+,25+,26+,27+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)c(O)c12,C27H30O15,pos_1_1sodium,594.15847026,RRZDYPCTVWWHHW,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5260,1512,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_1_1proton1ethylamine,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5261,1512,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,BKAJNAXTPSGJCU-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,BKAJNAXTPSGJCU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5262,1512,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,JVQYSWDUAOAHFM-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CCC(C)C(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,JVQYSWDUAOAHFM,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5263,1512,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XNIHZNNZJHYHLC-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",CCCCC(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,XNIHZNNZJHYHLC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5264,1509,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,DLVYTANECMRFGX-UHFFFAOYSA-N,"InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3",CC1=C(O)C(=O)CO1,C5H6O3,pos_1_1proton1methanol,114.031694052,DLVYTANECMRFGX,Polyketides,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5265,1509,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VANNPISTIUFMLH-UHFFFAOYSA-N,InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2,O=C1CCCC(=O)O1,C5H6O3,pos_1_1proton1methanol,114.031694052,VANNPISTIUFMLH,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5266,1509,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5267,1509,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5268,1509,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5269,1508,602,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_minus1proton1magnesium,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5270,1508,602,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_minus1proton1magnesium,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 5271,1508,602,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_minus1proton1magnesium,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5272,1508,602,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_minus1proton1magnesium,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 5273,1506,-1,,,,0.2206622,ISDB,JRHJXXLCNATYLS-NGZWBNMCSA-N,"InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1,C40H56O3,,584.422945652,JRHJXXLCNATYLS,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.882648825645447 5274,1506,-1,,,,0.2206622,ISDB,JRHJXXLCNATYLS-NGZWBNMCSA-N,"InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1,C40H56O3,,584.422945652,JRHJXXLCNATYLS,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.882648825645447 5275,1503,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.26370114,ISDB,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,8.554804563522339 5276,1503,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.26370114,ISDB,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.554804563522339 5277,1502,76,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.6165414,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.966165542602539 5278,1501,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1proton1ethylamine,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5279,1496,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5280,1495,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,IEZWLIJBCDCGEU-UHFFFAOYSA-N,"InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)",CSCCCCCCCCC(=O)C(=O)O,C11H20O3S,pos_2MK,232.1133155,IEZWLIJBCDCGEU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5281,1495,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,CDOJPCSDOXYJJF-CBTAGEKQSA-N,"InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1",CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O,C16H28N2O11,pos_1_1proton1dmso,424.169309716,CDOJPCSDOXYJJF,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5282,1494,51,Fatty acids,Fatty amides,N-acyl amines,0.58672696,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,3,4.8469078540802 5283,1494,51,Fatty acids,Fatty amides,N-acyl amines,0.58672696,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,3,4.8469078540802 5284,1494,51,Fatty acids,Fatty amides,N-acyl amines,0.58672696,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,3,4.8469078540802 5285,1493,204,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,BDUIIOHQSYPXRT-UHFFFAOYSA-N,"InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)",CCC=CCC1C(=O)CCC1CC(=O)NC(CC(C)C)C(=O)O,C18H29NO4,pos_1_1proton1methanol,323.209658408,BDUIIOHQSYPXRT,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5286,1491,-1,,,,0.0,MS1_match,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,C10H16N2O3S,pos_1_1proton1dmso,244.088163372,YBJHBAHKTGYVGT,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5287,1490,61,Fatty acids,Sphingolipids,Sphingoid bases,0.62613845,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.00455379486084 5288,1488,-1,,,,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_2MNa,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5289,1488,-1,,,,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_2MNa,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5290,1488,-1,,,,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_2MNa,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5291,1488,-1,,,,0.0,MS1_match,GEZJVEGHJRPQEX-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O9,pos_1_1potassium,316.079432092,GEZJVEGHJRPQEX,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5292,1488,-1,,,,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1potassium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 5293,1488,-1,,,,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1potassium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 5294,1488,-1,,,,0.0,MS1_match,KVRUHZSAKSIVTD-JEUROIALSA-N,"InChI=1S/C13H16O9/c14-4-7-9(16)10(17)11(18)13(22-7)21-6-3-1-2-5(8(6)15)12(19)20/h1-3,7,9-11,13-18H,4H2,(H,19,20)/t7-,9-,10+,11-,13-/m1/s1",O=C(O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,C13H16O9,pos_1_1potassium,316.079432092,KVRUHZSAKSIVTD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 5295,1488,-1,,,,0.0,MS1_match,CFCHRLUZDGKQII-UHFFFAOYSA-N,"InChI=1S/C16H12O8/c1-23-7-4-2-6(3-5-7)15-13(21)10(18)8-9(17)11(19)12(20)14(22)16(8)24-15/h2-5,17,19-22H,1H3",COc1ccc(-c2oc3c(O)c(O)c(O)c(O)c3c(=O)c2O)cc1,C16H12O8,pos_1_1sodium,332.053217344,CFCHRLUZDGKQII,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5296,1488,-1,,,,0.0,MS1_match,CFCHRLUZDGKQII-UHFFFAOYSA-N,"InChI=1S/C16H12O8/c1-23-7-4-2-6(3-5-7)15-13(21)10(18)8-9(17)11(19)12(20)14(22)16(8)24-15/h2-5,17,19-22H,1H3",COc1ccc(-c2oc3c(O)c(O)c(O)c(O)c3c(=O)c2O)cc1,C16H12O8,pos_1_1sodium,332.053217344,CFCHRLUZDGKQII,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5297,1487,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_2MHNH3,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5298,1486,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 5299,1486,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,2,7.0 5300,1486,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 5301,1486,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,2,7.0 5302,1486,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ammonium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 5303,1486,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 5304,1486,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 5305,1486,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0 5306,1484,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5307,1484,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,3,7.5 5308,1484,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 5309,1483,-1,,,,0.34171855,ISDB,,,,,,,MZBGOCMCPKJJHA,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3668742179870605 5310,1481,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5085746,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,1,3.5342984199523926 5311,1481,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5085746,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.5342984199523926 5312,1481,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5085746,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.5342984199523926 5313,1479,-1,,,,0.8116398,ISDB,REEQCKHBOMHDKN-ZETCQYMHSA-N,"InChI=1S/C9H9NO4/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1",N[C@H](C(=O)O)c1cccc(C(=O)O)c1,C9H9NO4,,195.053157768,REEQCKHBOMHDKN,Amino acids and Peptides,Small peptides,Aminoacids,Reseda luteola,359604.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Reseda'],['Reseda luteola'],5,0,8.246559143066406 5314,1479,-1,,,,0.8116398,ISDB,REEQCKHBOMHDKN-ZETCQYMHSA-N,"InChI=1S/C9H9NO4/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1",N[C@H](C(=O)O)c1cccc(C(=O)O)c1,C9H9NO4,,195.053157768,REEQCKHBOMHDKN,Amino acids and Peptides,Small peptides,Aminoacids,Caylusea abyssinica,40012.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Caylusea'],['Caylusea abyssinica'],5,0,8.246559143066406 5315,1477,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.5595659,ISDB,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.738263607025146 5316,1476,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1potassium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5317,1476,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1potassium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5318,1476,-1,,,,0.0,MS1_match,ZOWGLPBEORHEPX-WBMJQRKESA-N,"InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1",COc1cc([C@@H]2Oc3c(O)cc(C=O)cc3[C@H]2CO)ccc1O,C17H16O6,pos_1_1sodium,316.094688232,ZOWGLPBEORHEPX,Shikimates and Phenylpropanoids,Lignans,Minor lignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 5319,1473,-1,,,,0.0,MS1_match,YVOCTABTPCVYNG-UHFFFAOYSA-N,"InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)",C=C(CCCCCC(=O)O)C(=C)CC(=O)O,C12H18O4,pos_1_1proton1ethylamine,226.120509056,YVOCTABTPCVYNG,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5320,1473,-1,,,,0.0,MS1_match,RZGFUGXQKMEMOO-BSANDHCLSA-N,"InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1",O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,C12H18O4,pos_1_1proton1ethylamine,226.120509056,RZGFUGXQKMEMOO,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5321,1471,10,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,VXBLCLVRWCLEOX-BFYSZXNBSA-N,"InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H50O4,pos_2MFe,450.3709100799999,VXBLCLVRWCLEOX,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5322,1471,10,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,VXBLCLVRWCLEOX-BFYSZXNBSA-N,"InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H50O4,pos_2MFe,450.3709100799999,VXBLCLVRWCLEOX,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5323,1471,10,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,VXBLCLVRWCLEOX-BFYSZXNBSA-N,"InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H50O4,pos_2MFe,450.3709100799999,VXBLCLVRWCLEOX,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5324,1469,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXISHLWVCSLKOJ-UHFFFAOYSA-N,"InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2",ON=CCc1ccccc1,C8H9NO,pos_1_1proton,135.068413908,CXISHLWVCSLKOJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5325,1467,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,CJBZBOQPGGQIOM-UHFFFAOYSA-N,"InChI=1S/C10H12O4/c1-6(10(12)13)7-3-4-8(11)9(5-7)14-2/h3-6,11H,1-2H3,(H,12,13)",COc1cc(C(C)C(=O)O)ccc1O,C10H12O4,pos_1_1proton1isopropanol,196.073558864,CJBZBOQPGGQIOM,,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5326,1467,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,NXCPMSUBVRGTSE-UHFFFAOYSA-N,"InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3",COc1cc(C(=O)CCO)ccc1O,C10H12O4,pos_1_1proton1isopropanol,196.073558864,NXCPMSUBVRGTSE,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 5327,1467,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,NPNAJGCZQBQWQZ-NSCUHMNNSA-N,"InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+",COc1cc(/C=C/CO)cc(O)c1O,C10H12O4,pos_1_1proton1isopropanol,196.073558864,NPNAJGCZQBQWQZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5328,1466,-1,,,,0.0,MS1_match,SBMNPABNWKXNBJ-BQBZGAKWSA-N,"InChI=1S/C9H19N3O4/c10-4-2-1-3-7(9(15)16)12-8(14)6(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1",NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,C9H19N3O4,pos_2MK,233.137556088,SBMNPABNWKXNBJ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5329,1465,-1,,,,0.0,MS1_match,LOSIFDMBAMXYSA-RPPYXEQPSA-N,"InChI=1S/C30H52O3/c1-20(11-14-25-27(4,5)33-25)10-9-17-30(8,32)23-13-12-22-28(6)19-16-24(31)26(2,3)21(28)15-18-29(22,23)7/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23+,24-,25-,28-,29+,30-/m0/s1",C/C(=C\CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CC[C@@H]1OC1(C)C,C30H52O3,pos_1_minus1proton1iron,460.391645524,LOSIFDMBAMXYSA,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5330,1463,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5331,1463,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 5332,1463,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5333,1462,-1,,,,0.39364523,ISDB,,,,,,,KCIXQIGGWXYXEN,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.5745809078216553 5334,1459,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.5648775,ISDB,HQKJEPPUOGFLNW-SNVBAGLBSA-N,"InChI=1S/C14H18O3/c1-9(2)7-14(16)12-8-11(10(3)17-4)5-6-13(12)15/h5-8,10,15H,1-4H3/t10-/m1/s1",CO[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1,C14H18O3,,234.125594436,HQKJEPPUOGFLNW,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Calea prunifolia,7606947.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea prunifolia'],4,1,6.759510040283203 5335,1459,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.5648775,ISDB,HQKJEPPUOGFLNW-SNVBAGLBSA-N,"InChI=1S/C14H18O3/c1-9(2)7-14(16)12-8-11(10(3)17-4)5-6-13(12)15/h5-8,10,15H,1-4H3/t10-/m1/s1",CO[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1,C14H18O3,,234.125594436,HQKJEPPUOGFLNW,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Calea jamaicensis,431707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea jamaicensis'],4,1,6.759510040283203 5336,1458,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_2MHNH3,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 5337,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,9.999719858169556 5338,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,2,9.999719858169556 5339,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.999719858169556 5340,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,2,9.999719858169556 5341,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,9.999719858169556 5342,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,2,9.999719858169556 5343,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,9.999719858169556 5344,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,9.999719858169556 5345,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,9.999719858169556 5346,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,9.999719858169556 5347,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,2,9.999719858169556 5348,1457,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.999719858169556 5349,1456,241,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KRNYOVHEKOBTEF-YUMQZZPRSA-N,"InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C,C10H20N2O3,pos_1_1proton1dmso,216.1473925,KRNYOVHEKOBTEF,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5350,1456,241,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,OGGRSJFVXREKOR-CIUDSAMLSA-N,"InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,C11H22N2O3S,pos_1_1proton1methanol,262.135113564,OGGRSJFVXREKOR,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5351,1456,241,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PBOUVYGPDSARIS-IUCAKERBSA-N,"InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O,C11H22N2O3S,pos_1_1proton1methanol,262.135113564,PBOUVYGPDSARIS,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5352,1455,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PBUKNNGDHZLXKG-RTGJMWHTSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7-,8-,9-,11-,12-/m0/s1",C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,C12H18O10,pos_1_1proton1ethylamine,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 5353,1455,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PBUKNNGDHZLXKG-VGTJAOMCSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11-,12+/m0/s1",C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,C12H18O10,pos_1_1proton1ethylamine,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,7.0 5354,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 5355,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,3,7.5 5356,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,3,7.5 5357,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,3,7.5 5358,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,3,7.5 5359,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,3,7.5 5360,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,7.5 5361,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,3,7.5 5362,1453,40,Terpenoids,Ornithine alkaloids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,3,7.5 5363,1452,-1,,,,0.0,MS1_match,ZGTUSQAQXWSMDW-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)",O=C1Cc2cc(O)ccc2N1,C8H7NO2,pos_1_1proton1acetonitrile,149.047678464,ZGTUSQAQXWSMDW,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5364,1452,-1,,,,0.0,MS1_match,UBQKCCHYAOITMY-UHFFFAOYSA-N,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",Oc1ccccn1,C5H5NO,pos_2MH,95.03711378,UBQKCCHYAOITMY,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5365,1452,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2_1magnesium,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 5366,1452,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2_1magnesium,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5367,1452,-1,,,,0.0,MS1_match,LZEDEUNADWSJKX-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)",[O-][N+](O)=CCc1c[nH]c2ccccc12,C10H10N2O2,pos_1_1proton,190.07422756,LZEDEUNADWSJKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5368,1452,-1,,,,0.0,MS1_match,YLXMGRTUPUJSOT-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14)",NC(=O)CC1C(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton,190.07422756,YLXMGRTUPUJSOT,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5369,1452,-1,,,,0.0,MS1_match,DLPOANDLVJHGGA-SSDOTTSWSA-N,"InChI=1S/C10H10N2O2/c11-10(14)7-5-9(13)12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H2,11,14)(H,12,13)/t7-/m1/s1",NC(=O)[C@@H]1CC(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton,190.07422756,DLPOANDLVJHGGA,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5370,1451,-1,,,,0.0,MS1_match,FPDVFIDDRDSRAU-NXHKIUFZSA-N,"InChI=1S/C11H17NO6/c12-4-2-1-3-5-17-11-10(16)9(15)8(14)7(6-13)18-11/h1-2,7-11,13-16H,3,5-6H2/b2-1-/t7-,8-,9+,10-,11-/m1/s1",N#C/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C11H17NO6,pos_1_1proton1methanol,259.105587264,FPDVFIDDRDSRAU,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0 5371,1451,-1,,,,0.0,MS1_match,JIMWXFWXOSWLSG-HSDFISHXSA-N,"InChI=1S/C10H18O7/c1-2-5(12)4-16-10-9(15)8(14)7(13)6(3-11)17-10/h2,5-15H,1,3-4H2/t5?,6-,7-,8+,9-,10-/m0/s1",C=CC(O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C10H18O7,pos_1_1proton1acetonitrile,250.105252916,JIMWXFWXOSWLSG,,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5372,1450,-1,,,,0.0,MS1_match,ASPNXCICLVYQCJ-UVLCOCDESA-N,"InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)/t12-,14+,15+,16-,17-/m1/s1",COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C17H22N2O7,pos_1_1proton,366.142701044,ASPNXCICLVYQCJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 5373,1447,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1sodium,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5374,1447,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1sodium,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5375,1447,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1sodium,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5376,1447,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1sodium,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5377,1447,-1,,,,0.0,MS1_match,PBLWZMSRSJTRHJ-NCIRKIHRSA-N,"InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C32H44O16,pos_2_2sodium,684.262935328,PBLWZMSRSJTRHJ,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5378,1445,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_1_1sodium,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0 5379,1445,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_1_1sodium,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0 5380,1445,-1,,,,0.0,MS1_match,IQYYAZNEJJZDLV-LFKMRFHZSA-N,"InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(37-9)40-24-18(32)14(30)8-36-26(24)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C26H28O14,pos_1_1sodium,564.147905576,IQYYAZNEJJZDLV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0 5381,1445,-1,,,,0.0,MS1_match,CHFRWKVICNHHDN-NQMVIOCRSA-N,"InChI=1S/C26H28O14/c27-8-14-17(31)20(34)25(37-14)39-23-15(9-28)38-26(21(35)19(23)33)40-24-18(32)16-12(30)6-11(29)7-13(16)36-22(24)10-4-2-1-3-5-10/h1-7,14-15,17,19-21,23,25-31,33-35H,8-9H2/t14-,15+,17+,19+,20-,21+,23+,25+,26-/m1/s1",O=c1c(O[C@H]2O[C@@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12,C26H28O14,pos_1_1sodium,564.1479055759999,CHFRWKVICNHHDN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0 5382,1445,-1,,,,0.0,MS1_match,RVWLTFGJPNHVOT-JMZFCNQTSA-N,"InChI=1S/C17H33NO11S3/c1-31(23,24)10-8-6-4-2-3-5-7-9-13(18-29-32(25,26)27)30-17-16(22)15(21)14(20)12(11-19)28-17/h12,14-17,19-22H,2-11H2,1H3,(H,25,26,27)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",CS(=O)(=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H33NO11S3,pos_1_1sodium1acetonitrile,523.121573876,RVWLTFGJPNHVOT,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5383,1445,-1,,,,0.0,MS1_match,WTCVROXOIQEIRC-IBVGEFGBSA-N,"InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C23H32O15,pos_1_1potassium,548.1741203239998,WTCVROXOIQEIRC,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5384,1445,-1,,,,0.0,MS1_match,WTCVROXOIQEIRC-IBVGEFGBSA-N,"InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C23H32O15,pos_1_1potassium,548.1741203239998,WTCVROXOIQEIRC,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5385,1441,262,Alkaloids,,,0.0,MS1_match,OWCQOVSUTZNRQI-UHFFFAOYSA-N,"InChI=1S/C20H23N2/c1-16-17(2)22(15-20-12-8-5-9-13-20)18(3)21(16)14-19-10-6-4-7-11-19/h4-13H,14-15H2,1-3H3/q+1",Cc1c(C)[n+](Cc2ccccc2)c(C)n1Cc1ccccc1,C20H23N2+,pos_1_1proton1dmso,291.18557515609,OWCQOVSUTZNRQI,Alkaloids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 5386,1437,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton2acetonitrile,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5387,1437,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton2acetonitrile,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5388,1437,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton2acetonitrile,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5389,1437,418,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton2acetonitrile,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5390,1436,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,JVQPMSYMHZSFNV-WEPWYQGCSA-N,"InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1",COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O,C21H26O8,pos_1_1proton1methanol,406.1627677919999,JVQPMSYMHZSFNV,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 5391,1436,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,JVQPMSYMHZSFNV-WEPWYQGCSA-N,"InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1",COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O,C21H26O8,pos_1_1proton1methanol,406.1627677919999,JVQPMSYMHZSFNV,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 5392,1435,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ZMPGJEYFRZCHQC-UHFFFAOYSA-N,"InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)c1cccnc1,C11H17N2O2+,pos_1_1sodium,209.12845420409,ZMPGJEYFRZCHQC,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5393,1431,36,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Aminoacids,0.71227854,ISDB,SOEDEYVDCDYMMH-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H",O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O7,,302.04265266,SOEDEYVDCDYMMH,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.349114179611206 5394,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5395,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5396,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5397,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 5398,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5399,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5400,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5401,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1proton1ammonium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5402,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1proton1ammonium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5403,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PMKQSEYPLQIEAY-UHFFFAOYSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)",O=C(O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5404,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PMKQSEYPLQIEAY-XCRNYIDWSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5405,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PMKQSEYPLQIEAY-XCRNYIDWSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 5406,1430,137,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KGXOHVOUKNLUNP-OWTLIXCDSA-N,"InChI=1S/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11+,12+,14-/m1/s1",O=C(Oc1c[nH]c2ccccc12)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,C14H15NO7,pos_1_1proton1methanol,309.08485182,KGXOHVOUKNLUNP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5407,1429,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.8478276,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.891310453414917 5408,1427,227,Alkaloids,Ornithine alkaloids,Polyamines,0.68986565,ISDB,ILMNZNQVJUUAQO-VOMDNODZSA-N,"InChI=1S/C25H31N3O4/c26-16-3-18-27-17-1-2-19-28(24(31)14-8-20-4-10-22(29)11-5-20)25(32)15-9-21-6-12-23(30)13-7-21/h4-15,27,29-30H,1-3,16-19,26H2/b14-8+,15-9+",NCCCNCCCCN(C(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1,C25H31N3O4,,437.231456472,ILMNZNQVJUUAQO,Alkaloids,Ornithine alkaloids,Polyamines,Arum maculatum,481976.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Areae'],['Arum'],['Arum maculatum'],4,3,8.259462594985962 5409,1426,567,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_1_1proton,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5410,1425,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_2MH,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 5411,1423,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8025355,ISDB,SYFFHZSTXDTJOS-OQNXJHIZSA-N,"InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(50-9)48-7-16-20(39)24(43)27(46)32(52-16)49-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(34)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33?/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3OC(Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O21,,772.2062083,SYFFHZSTXDTJOS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capparis spinosa,97170.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Capparaceae'],['Unknown'],['Capparis'],['Capparis spinosa'],5,3,9.710141897201538 5412,1420,-1,,,,0.0,MS1_match,BTGCPPJTRFDNLX-ZTLPBMRJSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29+,31-,32-,33-,34+,35+,36+,37-,38-,40+,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3=C3C=CC(=O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_1_1sodium,932.258637796,BTGCPPJTRFDNLX,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 5413,1420,-1,,,,0.0,MS1_match,BTGCPPJTRFDNLX-ZTLPBMRJSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29+,31-,32-,33-,34+,35+,36+,37-,38-,40+,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3=C3C=CC(=O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_1_1sodium,932.258637796,BTGCPPJTRFDNLX,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5414,1420,-1,,,,0.0,MS1_match,JUARJTPBPNRYBR-TVXLCBDCSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38+,40-,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4=C4C=CC(=O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_1_1sodium,932.258637796,JUARJTPBPNRYBR,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 5415,1420,-1,,,,0.0,MS1_match,JUARJTPBPNRYBR-TVXLCBDCSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38+,40-,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4=C4C=CC(=O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_1_1sodium,932.258637796,JUARJTPBPNRYBR,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5416,1419,614,Terpenoids,Steroids,Estrane steroids,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_1_1proton1ammonium,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5417,1418,-1,,,,0.0,MS1_match,BRWKQWFEHBAUSN-ZWKOTPCHSA-N,"InChI=1S/C18H20O7/c1-23-15-8-12(4-5-13(15)21)18(22)17(10-20)25-14-6-3-11(9-19)7-16(14)24-2/h3-9,17-18,20-22H,10H2,1-2H3/t17-,18+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(C=O)cc2OC)ccc1O,C18H20O7,pos_1_minus1proton2sodium,348.12090298,BRWKQWFEHBAUSN,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 5418,1417,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1sodium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5419,1417,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1sodium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5420,1415,-1,,,,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,0,2.3172402381896973 5421,1415,-1,,,,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.3172402381896973 5422,1415,-1,,,,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.3172402381896973 5423,1415,-1,,,,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.3172402381896973 5424,1415,-1,,,,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper guineense,233005.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper guineense'],1,0,2.3172402381896973 5425,1415,-1,,,,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,0,2.3172402381896973 5426,1411,-1,,,,0.28761214,ISDB,GVJHHUAWPYXKBD-IEOSBIPESA-N,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,C29H50O2,,430.38108084,GVJHHUAWPYXKBD,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.150448560714722 5427,1411,-1,,,,0.28761214,ISDB,GVJHHUAWPYXKBD-IEOSBIPESA-N,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,C29H50O2,,430.38108084,GVJHHUAWPYXKBD,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,7.150448560714722 5428,1410,159,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.21835129,ISDB,LEKZSODPLNANJP-ZSNUMUKESA-N,"InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1",C=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12,C25H40,,340.31300128,LEKZSODPLNANJP,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,Aspergillus clavatus,550765.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus clavatus'],1,3,3.373405158519745 5429,1408,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.83607763,ISDB,WHFHDVDXYKOSKI-UHFFFAOYSA-N,"InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3",C=Cc1ccc(CC)cc1,C10H12,,132.093900384,WHFHDVDXYKOSKI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Magnolia kobus,664531.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Magnoliaceae'],['Unknown'],['Magnolia'],['Magnolia kobus'],4,0,7.344310522079468 5430,1406,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5431,1406,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 5432,1406,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5433,1406,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 5434,1406,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5 5435,1406,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5 5436,1406,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5437,1402,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ethylamine,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5438,1402,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1acetonitrile,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5439,1402,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1acetonitrile,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5440,1402,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1ammonium,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5441,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5442,1401,-1,,,,0.0,MS1_match,RQBAJFCXGFVZFU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-7-10(17)13(20)11(18)9-12(19)14(21)16(22-15(7)9)8-5-3-2-4-6-8/h2-6,17-18,20-21H,1H3",Cc1c(O)c(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12,C16H12O6,pos_1_1proton1ammonium,300.063388104,RQBAJFCXGFVZFU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5443,1401,-1,,,,0.0,MS1_match,MBNGWHIJMBWFHU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,C16H12O6,pos_1_1proton1ammonium,300.063388104,MBNGWHIJMBWFHU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5444,1401,-1,,,,0.0,MS1_match,MQSZRBPYXNEFHF-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3",COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,C16H12O6,pos_1_1proton1ammonium,300.063388104,MQSZRBPYXNEFHF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,0,6.0 5445,1401,-1,,,,0.0,MS1_match,SCZVLDHREVKTSH-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,C16H12O6,pos_1_1proton1ammonium,300.063388104,SCZVLDHREVKTSH,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,0,6.0 5446,1401,-1,,,,0.0,MS1_match,SCZVLDHREVKTSH-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,C16H12O6,pos_1_1proton1ammonium,300.063388104,SCZVLDHREVKTSH,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0 5447,1401,-1,,,,0.0,MS1_match,SCZVLDHREVKTSH-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,C16H12O6,pos_1_1proton1ammonium,300.063388104,SCZVLDHREVKTSH,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5448,1401,-1,,,,0.0,MS1_match,IBGBGRVKPALMCQ-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",O=Cc1ccc(O)c(O)c1,C7H6O3,pos_2MHCH3CN,138.031694052,IBGBGRVKPALMCQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 5449,1401,-1,,,,0.0,MS1_match,IJFXRHURBJZNAO-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1cccc(O)c1,C7H6O3,pos_2MHCH3CN,138.031694052,IJFXRHURBJZNAO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5450,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 5451,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 5452,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 5453,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5454,1401,-1,,,,0.0,MS1_match,RQBAJFCXGFVZFU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-7-10(17)13(20)11(18)9-12(19)14(21)16(22-15(7)9)8-5-3-2-4-6-8/h2-6,17-18,20-21H,1H3",Cc1c(O)c(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12,C16H12O6,pos_1_1proton1ammonium,300.063388104,RQBAJFCXGFVZFU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5455,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5456,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5457,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5458,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5459,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 5460,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tatarica,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,0,6.0 5461,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tataria,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,0,6.0 5462,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 5463,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 5464,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5465,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5466,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5467,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5468,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5469,1401,-1,,,,0.0,MS1_match,RQBAJFCXGFVZFU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-7-10(17)13(20)11(18)9-12(19)14(21)16(22-15(7)9)8-5-3-2-4-6-8/h2-6,17-18,20-21H,1H3",Cc1c(O)c(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12,C16H12O6,pos_1_1proton1ammonium,300.063388104,RQBAJFCXGFVZFU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5470,1400,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5471,1400,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5472,1400,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5473,1400,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5474,1400,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5475,1400,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5476,1400,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ethylamine,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5477,1399,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5478,1399,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 5479,1399,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5480,1399,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5481,1399,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 5482,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5483,1398,-1,,,,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton1ethylamine,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 5484,1398,-1,,,,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 5485,1398,-1,,,,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 5486,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,0,6.0 5487,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5488,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5489,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 5490,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0 5491,1398,-1,,,,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton1ethylamine,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 5492,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 5493,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5494,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,0,6.0 5495,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5496,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5497,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0 5498,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0 5499,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 5500,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 5501,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 5502,1398,-1,,,,0.0,MS1_match,FNEZYOAZUSZZKH-UHFFFAOYSA-N,"InChI=1S/C24H26O12/c1-33-17-10-14(5-6-15(17)26)23(30)20(12-25)35-16-7-3-13(9-18(16)34-2)4-8-22(29)36-19(24(31)32)11-21(27)28/h3-10,19-20,23,25-26,30H,11-12H2,1-2H3,(H,27,28)(H,31,32)",COc1cc(C(O)C(CO)Oc2ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc2OC)ccc1O,C24H26O12,pos_1_1proton1ammonium,506.1424262719999,FNEZYOAZUSZZKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5503,1397,484,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1ammonium,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5504,1397,484,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1ammonium,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5505,1397,484,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1ammonium,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 5506,1396,437,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_1_1proton1dmso,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5507,1394,22,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.24927759,ISDB,,,,,,,FPYDDNKMOXPDTB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.9971103668212891 5508,1393,336,Alkaloids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5509,1393,336,Alkaloids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 5510,1393,336,Alkaloids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5511,1393,336,Alkaloids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 5512,1393,336,Alkaloids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5 5513,1393,336,Alkaloids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5 5514,1393,336,Alkaloids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1sodium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5515,1392,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.33515057,ISDB,,,,,,,LTURIPNWWNHWAO,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3406022787094116 5516,1388,-1,,,,0.3134533,ISDB,QFIHQWXKTUONPL-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H2,19,20)",CCCCCCCCCCCCCC=CC=CC(N)=O,C18H33NO,,279.256214676,QFIHQWXKTUONPL,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.253813147544861 5517,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.929012179374695 5518,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,8.929012179374695 5519,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,8.929012179374695 5520,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,8.929012179374695 5521,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,8.929012179374695 5522,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.929012179374695 5523,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,8.929012179374695 5524,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,8.929012179374695 5525,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,8.929012179374695 5526,1384,155,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.929012179374695 5527,1383,-1,,,,0.0,MS1_match,VWFJDQUYCIWHTN-YFVJMOTDSA-N,"InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+",CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,C15H28O7P2,pos_1_1proton1ethylamine,382.131026496,VWFJDQUYCIWHTN,Terpenoids,Sesquiterpenoids,Farnesane sesquiterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5528,1383,-1,,,,0.0,MS1_match,VWFJDQUYCIWHTN-YFVJMOTDSA-N,"InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+",CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,C15H28O7P2,pos_1_1proton1ethylamine,382.131026496,VWFJDQUYCIWHTN,Terpenoids,Sesquiterpenoids,Farnesane sesquiterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5529,1381,166,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.505647,ISDB,LYMNQFZEIGCRGT-UHFFFAOYSA-N,"InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3",CC(=O)C=CC1C2(C)COC1(C)CC(=O)C2,C13H18O3,,222.125594436,LYMNQFZEIGCRGT,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,1,6.522588014602661 5530,1381,166,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.505647,ISDB,LYMNQFZEIGCRGT-UHFFFAOYSA-N,"InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3",CC(=O)C=CC1C2(C)COC1(C)CC(=O)C2,C13H18O3,,222.125594436,LYMNQFZEIGCRGT,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Helianthus,515718.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthus'],['Unknown'],4,1,6.522588014602661 5531,1381,166,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.505647,ISDB,LYMNQFZEIGCRGT-GDNMSKEOSA-N,"InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1",CC(=O)/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2,C13H18O3,,222.125594436,LYMNQFZEIGCRGT,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Helianthus annuus,515712.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthus'],['Helianthus annuus'],4,1,6.522588014602661 5532,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.847045183181763 5533,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.847045183181763 5534,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,8.847045183181763 5535,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,8.847045183181763 5536,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,8.847045183181763 5537,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,8.847045183181763 5538,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,8.847045183181763 5539,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,8.847045183181763 5540,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,8.847045183181763 5541,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,8.847045183181763 5542,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,8.847045183181763 5543,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,1,8.847045183181763 5544,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,1,8.847045183181763 5545,1379,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,8.847045183181763 5546,1377,668,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_1proton1isopropanol,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 5547,1377,668,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_1proton1isopropanol,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 5548,1376,-1,,,,0.0,MS1_match,CNNRPFQICPFDPO-UHFFFAOYSA-N,"InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,C28H58O,pos_1_1proton1acetonitrile,410.448766476,CNNRPFQICPFDPO,Fatty acids,Fatty acyls,Fatty alcohols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5549,1376,-1,,,,0.0,MS1_match,CNNRPFQICPFDPO-UHFFFAOYSA-N,"InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,C28H58O,pos_1_1proton1acetonitrile,410.448766476,CNNRPFQICPFDPO,Fatty acids,Fatty acyls,Fatty alcohols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5550,1373,31,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,QGBRLVONZXHAKJ-UHFFFAOYSA-N,"InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC(=O)OC,C21H42O2,pos_1_1proton1acetonitrile,326.318480584,QGBRLVONZXHAKJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 5551,1372,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1sodium,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5552,1367,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5553,1367,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5554,1367,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5555,1367,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5556,1367,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5557,1367,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5558,1367,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1sodium1acetonitrile,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5559,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5560,1364,-1,,,,0.0,MS1_match,YSKVBPGQYRAUQO-UBCZCFGNSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,YSKVBPGQYRAUQO,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5561,1364,-1,,,,0.0,MS1_match,OLYMLXYZIJLUMG-PASBPSRESA-N,"InChI=1S/C29H50O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26+,27?,28?,29?/m0/s1",CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2(C)[C@@H]3CC[C@H]4C[C@@H](O)CCC45CC35CC[C@]12C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,OLYMLXYZIJLUMG,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5562,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 5563,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 5564,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 5565,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 5566,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 5567,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5568,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5569,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 5570,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5571,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5572,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 5573,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 5574,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 5575,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5576,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5577,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5578,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 5579,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 5580,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 5581,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5582,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5583,1364,-1,,,,0.0,MS1_match,YSKVBPGQYRAUQO-UBCZCFGNSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,YSKVBPGQYRAUQO,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5584,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 5585,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5586,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 5587,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 5588,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 5589,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 5590,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 5591,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5592,1364,-1,,,,0.0,MS1_match,YCBMXIIYHMNHDU-UHFFFAOYSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25-26,30H,7-18H2,1-6H3",CCC(CCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1CC3)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,YCBMXIIYHMNHDU,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5593,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5594,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 5595,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5596,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5597,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5598,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 5599,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5600,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5601,1363,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 5602,1362,-1,,,,0.0,MS1_match,FNEZYOAZUSZZKH-UHFFFAOYSA-N,"InChI=1S/C24H26O12/c1-33-17-10-14(5-6-15(17)26)23(30)20(12-25)35-16-7-3-13(9-18(16)34-2)4-8-22(29)36-19(24(31)32)11-21(27)28/h3-10,19-20,23,25-26,30H,11-12H2,1-2H3,(H,27,28)(H,31,32)",COc1cc(C(O)C(CO)Oc2ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc2OC)ccc1O,C24H26O12,pos_1_1proton1ethylamine,506.1424262719999,FNEZYOAZUSZZKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5603,1362,-1,,,,0.0,MS1_match,QJTSRUOQQNGNIN-BHKGFAFJSA-N,"InChI=1S/C26H30O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)21(29)13-4-6-17(19(9-13)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20,22-24,26-28,30-32H,7,10-11H2,1-2H3/t14-,15+,20-,22-,23+,24-,26-/m1/s1",COc1cc(C[C@H]2C(=O)OC[C@@H]2C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H30O12,pos_1_1proton1ammonium,534.1737263999999,QJTSRUOQQNGNIN,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 5604,1361,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.3884865,ISDB,HBZNVZIRJWODIB-NHCUFCNUSA-N,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,C39H74NO8P,,715.515204958,HBZNVZIRJWODIB,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,7.053946018218994 5605,1361,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.3884865,ISDB,HBZNVZIRJWODIB-NHCUFCNUSA-N,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,C39H74NO8P,,715.515204958,HBZNVZIRJWODIB,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lycoris incarnata,992964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Unknown'],['Lycoris'],['Lycoris incarnata'],4,3,7.053946018218994 5606,1359,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.46276775,ISDB,,,,,,,LFRJFNZVYIDSLH,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8510710000991821 5607,1358,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DMQNLOWHFHPWEA-AATRIKPKSA-N,"InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+",CCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C13H16O5,pos_1_1proton2acetonitrile,252.099773612,DMQNLOWHFHPWEA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 5608,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5609,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5610,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5611,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5612,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5613,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5614,1354,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1sodium,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5615,1354,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1sodium,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 5616,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 5617,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 5618,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 5619,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 5620,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 5621,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 5622,1354,-1,,,,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_2MH,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5623,1354,-1,,,,0.0,MS1_match,VQHSOMBJVWLPSR-WUJBLJFYSA-N,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,C12H24O11,pos_1_1potassium,344.131861588,VQHSOMBJVWLPSR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5624,1353,-1,,,,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton1methanol,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 5625,1352,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.773933,ISDB,WPYIYVXSMXASQL-PEBLQZBPSA-N,"InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1",CC(C)[C@@H]1C[C@H](O)C[C@@H]2[C@H](C)CC[C@@H](C)N21,C14H27NO,,225.209264484,WPYIYVXSMXASQL,Alkaloids,Lysine alkaloids,Quinolizidine alkaloids,Plumeria rubra,590760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Apocynaceae'],['Plumerieae'],['Plumeria'],['Plumeria rubra'],4,0,7.095731973648071 5626,1351,-1,,,,0.0,MS1_match,SXFSQZDSUWACKX-UHFFFAOYSA-N,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",CSCCC(=O)C(=O)O,C5H8O3S,pos_1_1proton1isopropanol,148.019415116,SXFSQZDSUWACKX,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5627,1351,-1,,,,0.0,MS1_match,BKAJNAXTPSGJCU-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,C6H10O3,pos_1_1proton1dmso,130.06299418,BKAJNAXTPSGJCU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5628,1351,-1,,,,0.0,MS1_match,JVQYSWDUAOAHFM-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CCC(C)C(=O)C(=O)O,C6H10O3,pos_1_1proton1dmso,130.06299418,JVQYSWDUAOAHFM,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5629,1351,-1,,,,0.0,MS1_match,XNIHZNNZJHYHLC-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",CCCCC(=O)C(=O)O,C6H10O3,pos_1_1proton1dmso,130.06299418,XNIHZNNZJHYHLC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5630,1351,-1,,,,0.0,MS1_match,GRUGZHAOXOPASC-UHFFFAOYSA-N,"InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)",CSCCCCC(=O)C(=O)O,C7H12O3S,pos_1_1proton1methanol,176.050715244,GRUGZHAOXOPASC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5631,1351,-1,,,,0.0,MS1_match,LUUWDRXNBFDDOT-TZRNXQDGSA-N,"InChI=1S/C7H12O3S/c1-11(9)5-4-6-2-3-7(8)10-6/h6H,2-5H2,1H3/t6-,11?/m1/s1",C[S+]([O-])CC[C@H]1CCC(=O)O1,C7H12O3S,pos_1_1proton1methanol,176.050715244,LUUWDRXNBFDDOT,Fatty acids,Fatty esters,Lactones,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,0,6.0 5632,1350,-1,,,,0.787033,ISDB,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,0,7.148132085800171 5633,1350,-1,,,,0.787033,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Periplaneta americana,48288.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Blattodea'],['Blattidae'],['Unknown'],['Dictyoptera'],['Periplaneta americana'],4,0,7.148132085800171 5634,1350,-1,,,,0.787033,ISDB,OUYCCCASQSFEME-MRVPVSSYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",N[C@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,0,7.148132085800171 5635,1348,48,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton1ethylamine,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,1,6.5 5636,1347,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1ammonium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 5637,1347,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1ammonium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5638,1347,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ammonium,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 5639,1347,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ammonium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 5640,1347,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ammonium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 5641,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,FUZZWVXGSFPDMH-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",CCCCCC(=O)O,C6H12O2,pos_1_1proton1acetonitrile,116.083729624,FUZZWVXGSFPDMH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5642,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,OCWLYWIFNDCWRZ-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3",CCC(C)C(=O)OC,C6H12O2,pos_1_1proton1acetonitrile,116.083729624,OCWLYWIFNDCWRZ,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5643,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,PBCLOVRWBLGJQA-RXMQYKEDSA-N,"InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2/t5-/m1/s1",C=C[C@@H](O)CC#N,C5H7NO,pos_1_1proton1isopropanol,97.052763844,PBCLOVRWBLGJQA,Fatty acids,Fatty acyls,Fatty alcohols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5644,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,PBCLOVRWBLGJQA-UHFFFAOYSA-N,"InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2",C=CC(O)CC#N,C5H7NO,pos_1_1proton1isopropanol,97.052763844,PBCLOVRWBLGJQA,Fatty acids,Fatty acyls,Fatty alcohols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5645,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,PBCLOVRWBLGJQA-RXMQYKEDSA-N,"InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2/t5-/m1/s1",C=C[C@@H](O)CC#N,C5H7NO,pos_1_1proton1isopropanol,97.052763844,PBCLOVRWBLGJQA,Fatty acids,Fatty acyls,Fatty alcohols,Crambe hispanica,430389.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe hispanica'],6,0,6.0 5646,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,KEMQGTRYUADPNZ-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)",CCCCCCCCCCCCCCCCC(=O)O,C17H34O2,pos_2_2sodium,270.255880328,KEMQGTRYUADPNZ,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 5647,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,KEMQGTRYUADPNZ-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)",CCCCCCCCCCCCCCCCC(=O)O,C17H34O2,pos_2_2sodium,270.255880328,KEMQGTRYUADPNZ,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 5648,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,KEMQGTRYUADPNZ-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)",CCCCCCCCCCCCCCCCC(=O)O,C17H34O2,pos_2_2sodium,270.255880328,KEMQGTRYUADPNZ,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 5649,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,FLIACVVOZYBSBS-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC,C17H34O2,pos_2_2sodium,270.255880328,FLIACVVOZYBSBS,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5650,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,FLIACVVOZYBSBS-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC,C17H34O2,pos_2_2sodium,270.255880328,FLIACVVOZYBSBS,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5651,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,FLIACVVOZYBSBS-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC,C17H34O2,pos_2_2sodium,270.255880328,FLIACVVOZYBSBS,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5652,1346,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,FLIACVVOZYBSBS-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC,C17H34O2,pos_2_2sodium,270.255880328,FLIACVVOZYBSBS,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5653,1344,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5654,1344,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 5655,1344,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5656,1344,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5657,1344,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 5658,1344,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 5659,1344,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1sodium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5660,1344,-1,,,,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MNa,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5661,1343,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.33153942,ISDB,GTBFQOGSRWBGDY-UJHNSAFVSA-N,"InChI=1S/C27H34O/c1-24(2)21-11-13-27-15-14-25(3,18-27)12-10-22(27)26(21,4)17-20(23(24)28)16-19-8-6-5-7-9-19/h5-9,14-16,21-22H,10-13,17-18H2,1-4H3/b20-16+/t21-,22+,25-,26-,27+/m1/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3,C27H34O,,374.260965708,GTBFQOGSRWBGDY,Terpenoids,Diterpenoids,Beyerane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,1,5.8261576890945435 5662,1342,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_1_1proton1ethylamine,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 5663,1342,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_1_1proton1ethylamine,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 5664,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,pos_1_1proton1ammonium,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5665,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,JBYXPOFIGCOSSB-XBLVEGMJSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+",CCCCCC/C=C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,JBYXPOFIGCOSSB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5666,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1acetonitrile,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5667,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1acetonitrile,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 5668,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1acetonitrile,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 5669,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1acetonitrile,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 5670,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1acetonitrile,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 5671,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1acetonitrile,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 5672,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1acetonitrile,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 5673,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ADHNUPOJJCKWRT-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)",CCCCCCCCCCCCCC=CC=CC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,ADHNUPOJJCKWRT,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5674,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 5675,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5676,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5677,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5678,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 5679,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 5680,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5681,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 5682,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 5683,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 5684,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,7.5 5685,1341,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_1proton1ethylamine,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 5686,1340,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,pos_2MFe,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5687,1340,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,TWAIOPPFLZEXCO-UHFFFAOYSA-N,"InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",CSCCCCCC(=O)C(=O)O,C8H14O3S,pos_2MHNH3,190.066365308,TWAIOPPFLZEXCO,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5688,1339,-1,,,,0.0,MS1_match,NYQBYASWHVRESG-MIMYLULJSA-N,"InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1",C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,C13H18N2O4,pos_1_minus1proton1iron,266.126657056,NYQBYASWHVRESG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5689,1338,-1,,,,0.0,MS1_match,JQPZSQYKXDAZDQ-FUCWOQKUSA-N,"InChI=1S/C28H30O18/c1-41-11-3-2-8(4-10(11)30)24-20(35)17(32)15-12(43-24)5-9(42-27-23(38)19(34)21(36)25(46-27)26(39)40)6-13(15)44-28-22(37)18(33)16(31)14(7-29)45-28/h2-6,14,16,18-19,21-23,25,27-31,33-38H,7H2,1H3,(H,39,40)/t14-,16+,18-,19-,21-,22+,23-,25+,27+,28+/m0/s1",COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2O)cc1O,C28H30O18,pos_2_2proton,654.14321412,JQPZSQYKXDAZDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Alyssum turkestanicum,283554.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum turkestanicum'],6,0,6.0 5690,1338,-1,,,,0.0,MS1_match,JQPZSQYKXDAZDQ-FUCWOQKUSA-N,"InChI=1S/C28H30O18/c1-41-11-3-2-8(4-10(11)30)24-20(35)17(32)15-12(43-24)5-9(42-27-23(38)19(34)21(36)25(46-27)26(39)40)6-13(15)44-28-22(37)18(33)16(31)14(7-29)45-28/h2-6,14,16,18-19,21-23,25,27-31,33-38H,7H2,1H3,(H,39,40)/t14-,16+,18-,19-,21-,22+,23-,25+,27+,28+/m0/s1",COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2O)cc1O,C28H30O18,pos_2_2proton,654.14321412,JQPZSQYKXDAZDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Alyssum desertorum,957167.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum desertorum'],6,0,6.0 5691,1337,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5692,1337,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5693,1337,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5694,1337,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,AUHZEENZYGFFBQ-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",Cc1cc(C)cc(C)c1,C9H12,pos_1_1proton1ammonium,120.093900384,AUHZEENZYGFFBQ,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5695,1335,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1acetonitrile,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5696,1335,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1acetonitrile,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5697,1335,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1acetonitrile,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5698,1335,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,HPEUJPJOZXNMSJ-UHFFFAOYSA-N,"InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3",CCCCCCCCCCCCCCCCCC(=O)OC,C19H38O2,pos_2_2sodium,298.287180456,HPEUJPJOZXNMSJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5699,1334,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.3638003,ISDB,GTBFQOGSRWBGDY-UJHNSAFVSA-N,"InChI=1S/C27H34O/c1-24(2)21-11-13-27-15-14-25(3,18-27)12-10-22(27)26(21,4)17-20(23(24)28)16-19-8-6-5-7-9-19/h5-9,14-16,21-22H,10-13,17-18H2,1-4H3/b20-16+/t21-,22+,25-,26-,27+/m1/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3,C27H34O,,374.260965708,GTBFQOGSRWBGDY,Terpenoids,Diterpenoids,Beyerane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,1,5.955201148986816 5700,1333,-1,,,,0.0,MS1_match,NKISQZKBGVJCKA-URWSZGRFSA-N,"InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC,C17H20O9,pos_1_1proton1ammonium,368.11073222,NKISQZKBGVJCKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5701,1333,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5702,1333,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5703,1333,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5704,1333,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5705,1333,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5706,1333,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5707,1333,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5708,1333,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5709,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5710,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5711,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5712,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 5713,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5714,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5715,1333,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5716,1332,-1,,,,0.0,MS1_match,OZKVQSNRAFPWMK-URUUWQEUSA-N,"InChI=1S/C16H31NO11S3/c1-30(22,23)9-7-5-3-2-4-6-8-12(17-28-31(24,25)26)29-16-15(21)14(20)13(19)11(10-18)27-16/h11,13-16,18-21H,2-10H2,1H3,(H,24,25,26)/b17-12-/t11-,13-,14+,15-,16+/m1/s1",CS(=O)(=O)CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO11S3,pos_2_2proton3acetonitrile,509.105923812,OZKVQSNRAFPWMK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5717,1331,244,Fatty acids,Steroids,Estrane steroids,0.31064305,ISDB,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,7.74257218837738 5718,1330,265,Amino acids and Peptides,Tetramate alkaloids,Pyrrocidine tetramate alkaloids,0.2177425,ISDB,SELHCSAKGVTRBZ-ZOUKQTFFSA-N,"InChI=1S/C32H39NO4/c1-17-12-18(2)24-26-22-23(30(24,5)13-17)19(3)14-29(4)10-11-31(27(34)25(22)29)16-32(36,33-28(31)35)15-20-6-8-21(37-26)9-7-20/h6-11,14,17-18,22-26,36H,12-13,15-16H2,1-5H3,(H,33,35)/t17-,18+,22+,23-,24+,25+,26+,29+,30+,31+,32-/m1/s1",CC1=C[C@]2(C)C=C[C@]34C[C@](O)(Cc5ccc(cc5)O[C@H]5[C@H]([C@H]2C3=O)[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]51)NC4=O,C32H39NO4,,501.287908728,SELHCSAKGVTRBZ,Alkaloids,Tetramate alkaloids,Pyrrocidine tetramate alkaloids,Penicillium,199764.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Penicillium'],['Unknown'],1,3,3.3709700107574463 5719,1329,-1,,,,0.7934975,ISDB,SKOJWJADWCAPSY-FGZHOGPDSA-N,"InChI=1S/C23H48NO7P/c1-20(2)14-12-10-8-7-9-11-13-15-21(3)23(26)29-18-22(25)19-31-32(27,28)30-17-16-24(4,5)6/h20-22,25H,7-19H2,1-6H3/t21-,22-/m1/s1",CC(C)CCCCCCCCC[C@@H](C)C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C23H48NO7P,,481.316839506,SKOJWJADWCAPSY,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Stelletta,662723.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Tetractinellida'],['Ancorinidae'],['Unknown'],['Stelletta'],['Unknown'],2,0,5.17399001121521 5720,1328,53,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,PPBRXRYQALVLMV-UHFFFAOYSA-N,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",C=Cc1ccccc1,C8H8,pos_1_1proton1methanol,104.062600256,PPBRXRYQALVLMV,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 5721,1327,-1,,,,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_2MHCH3CN,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5722,1326,-1,,,,0.0,MS1_match,KPWVOGVVWHEBEG-UHFFFAOYSA-N,"InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3",CS(=O)(=O)CCCCCCCCCN,C10H23NO2S,pos_1_1proton1acetonitrile,221.144949976,KPWVOGVVWHEBEG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 5723,1326,-1,,,,0.0,MS1_match,AUWQPTCUIRSWGE-UHFFFAOYSA-N,"InChI=1S/C12H26N2O2S/c1-11(2)14-12(15)13-9-7-5-4-6-8-10-17(3)16/h11H,4-10H2,1-3H3,(H2,13,14,15)",CC(C)NC(=O)NCCCCCCC[S+](C)[O-],C12H26N2O2S,pos_1_1proton,262.171499072,AUWQPTCUIRSWGE,Alkaloids,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 5724,1325,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 5725,1325,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 5726,1325,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5727,1325,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 5728,1325,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5729,1325,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5730,1325,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 5731,1325,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 5732,1317,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,GEZJVEGHJRPQEX-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O9,pos_1_1proton1ammonium,316.079432092,GEZJVEGHJRPQEX,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5733,1317,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1proton1ammonium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5 5734,1317,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1proton1ammonium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5 5735,1317,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KVRUHZSAKSIVTD-JEUROIALSA-N,"InChI=1S/C13H16O9/c14-4-7-9(16)10(17)11(18)13(22-7)21-6-3-1-2-5(8(6)15)12(19)20/h1-3,7,9-11,13-18H,4H2,(H,19,20)/t7-,9-,10+,11-,13-/m1/s1",O=C(O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,C13H16O9,pos_1_1proton1ammonium,316.079432092,KVRUHZSAKSIVTD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5 5736,1315,-1,,,,0.52434164,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.097366571426392 5737,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,3,4.18143093585968 5738,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,3,4.18143093585968 5739,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,4.18143093585968 5740,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,3,4.18143093585968 5741,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,3,4.18143093585968 5742,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,4.18143093585968 5743,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,3,4.18143093585968 5744,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,3,4.18143093585968 5745,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,3,4.18143093585968 5746,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,4.18143093585968 5747,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,3,4.18143093585968 5748,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,3,4.18143093585968 5749,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,3,4.18143093585968 5750,1313,462,Fatty acids,Fatty amides,N-acyl amines,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,3,4.18143093585968 5751,1312,95,Amino acids and Peptides,Small peptides,Aminoacids,0.86145025,ISDB,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,10.945801019668579 5752,1312,95,Amino acids and Peptides,Small peptides,Aminoacids,0.86145025,ISDB,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.945801019668579 5753,1312,95,Amino acids and Peptides,Small peptides,Aminoacids,0.86145025,ISDB,FFEARJCKVFRZRR-UHFFFAOYSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CSCCC(N)C(=O)O,C5H11NO2S,,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.945801019668579 5754,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 5755,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 5756,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 5757,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5758,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,1,6.5 5759,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5 5760,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tataria,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,1,6.5 5761,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tatarica,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,1,6.5 5762,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 5763,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 5764,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5765,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 5766,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 5767,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 5768,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 5769,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,1,6.5 5770,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5 5771,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5 5772,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,IJFXRHURBJZNAO-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1cccc(O)c1,C7H6O3,pos_1_1proton1methanol,138.031694052,IJFXRHURBJZNAO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5773,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 5774,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,IBGBGRVKPALMCQ-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",O=Cc1ccc(O)c(O)c1,C7H6O3,pos_1_1proton1methanol,138.031694052,IBGBGRVKPALMCQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 5775,1311,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_2_2proton,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 5776,1309,-1,,,,0.58250713,ISDB,,,,,,,ZDBLXLQFRZTIIU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.330028533935547 5777,1307,478,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,AQTKXCPRNZDOJU-SYHAXYEDSA-N,"InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1",OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C9H18O8,pos_2_1proton1potassium,254.100167536,AQTKXCPRNZDOJU,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5778,1307,478,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,AQTKXCPRNZDOJU-UHFFFAOYSA-N,"InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2",OCC(CO)OC1OC(CO)C(O)C(O)C1O,C9H18O8,pos_2_1proton1potassium,254.100167536,AQTKXCPRNZDOJU,Carbohydrates,Saccharides,Disaccharides,Arabidopsis,309275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Unknown'],6,3,7.5 5779,1307,478,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,AQTKXCPRNZDOJU-SYHAXYEDSA-N,"InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1",OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C9H18O8,pos_2_1proton1potassium,254.100167536,AQTKXCPRNZDOJU,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5780,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5781,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 5782,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5783,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 5784,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 5785,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 5786,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 5787,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 5788,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 5789,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea plantaginea,3932630.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea plantaginea'],6,3,7.5 5790,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 5791,1306,521,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Cardamine cordifolia,757188.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine cordifolia'],6,3,7.5 5792,1305,295,Alkaloids,Lysine alkaloids,Piperidine alkaloids,0.42230773,ISDB,BUGJJLOUCDBMAS-UHFFFAOYSA-N,"InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-4-8(15)10(17)11(18)9(16)5-14/h6-7,9-11,13-14,16-18H,3-5H2,1-2H3,(H,19,20)",CC(C)CC(NCC(=O)C(O)C(O)C(O)CO)C(=O)O,C12H23NO7,,293.14745207600004,BUGJJLOUCDBMAS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,0,5.689230918884277 5793,1304,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9198785,ISDB,OIUBYZLTFSLSBY-HMGRVEAOSA-N,"InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1",O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,C21H20O12,,464.0954760799998,OIUBYZLTFSLSBY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.179513931274414 5794,1303,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton1ethylamine,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 5795,1301,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.5491424,ISDB,,,,,,,NENYILIQUDSQCC,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.1965696811676025 5796,1299,-1,,,,0.38078654,ISDB,HRAQMGWTPNOILP-UHFFFAOYSA-N,"InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3",CCOC(=O)c1ccc(OCC)cc1,C11H14O3,,194.094294308,HRAQMGWTPNOILP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],4,0,5.523146152496338 5797,1299,-1,,,,0.38078654,ISDB,HRAQMGWTPNOILP-UHFFFAOYSA-N,"InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3",CCOC(=O)c1ccc(OCC)cc1,C11H14O3,,194.094294308,HRAQMGWTPNOILP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,5.523146152496338 5798,1297,-1,,,,0.0,MS1_match,XAEWTDMGFGHWFK-IMJSIDKUSA-N,"InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1",C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O,C7H12N2O5,pos_1_minus1proton1magnesium,204.074621484,XAEWTDMGFGHWFK,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5799,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Cheilocostus speciosus,251296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Costaceae'],['Unknown'],['Cheilocostus'],['Cheilocostus speciosus'],4,0,5.365437388420105 5800,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Vitex negundo var. cannabifolia,883037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Vitex'],['Vitex negundo'],4,0,5.365437388420105 5801,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Cullen plicatum,3919781.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Psoraleeae'],['Cullen'],['Cullen plicatum'],4,0,5.365437388420105 5802,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Muntingia calabura,711767.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Muntingiaceae'],['Unknown'],['Muntingia'],['Muntingia calabura'],4,0,5.365437388420105 5803,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Parentucellia latifolia,981066.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Orobanchaceae'],['Rhinantheae'],['Parentucellia'],['Parentucellia latifolia'],4,0,5.365437388420105 5804,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-UHFFFAOYSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3",CC1=C(C)C(=O)C(CCC(C)(O)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Ardisia cornudentata,300827.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia cornudentata'],4,0,5.365437388420105 5805,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Photinia lucida,346362.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Maleae'],['Photinia'],['Photinia lucida'],4,0,5.365437388420105 5806,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Pourthiaea arguta,3903609.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Maleae'],['Pourthiaea'],['Pourthiaea arguta'],4,0,5.365437388420105 5807,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Tripolium vulgare,397481.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Tripolium'],['Tripolium vulgare'],4,0,5.365437388420105 5808,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Tripolium pannonicum,989947.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Tripolium'],['Tripolium pannonicum'],4,0,5.365437388420105 5809,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Garcinia multiflora,835259.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia multiflora'],4,0,5.365437388420105 5810,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Myriactis humilis,11086.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Myriactis'],['Myriactis humilis'],4,0,5.365437388420105 5811,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-UHFFFAOYSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3",CC1=C(C)C(=O)C(CCC(C)(O)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Garcinia paucinervis,6099823.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia paucinervis'],4,0,5.365437388420105 5812,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Swertia angustifolia,776375.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Gentianaceae'],['Gentianeae'],['Swertia'],['Swertia angustifolia'],4,0,5.365437388420105 5813,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Synsepalum dulcificum,208039.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Sapotaceae'],['Unknown'],['Synsepalum'],['Synsepalum dulcificum'],4,0,5.365437388420105 5814,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Nepeta tuberosa,830208.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Nepeta'],['Nepeta tuberosa'],4,0,5.365437388420105 5815,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Fatoua pilosa,892946.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Moraceae'],['Unknown'],['Fatoua'],['Fatoua pilosa'],4,0,5.365437388420105 5816,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Fatoua villosa,210683.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Moraceae'],['Unknown'],['Fatoua'],['Fatoua villosa'],4,0,5.365437388420105 5817,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Garcinia linii,6099763.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia linii'],4,0,5.365437388420105 5818,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Bidens pilosa,315599.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Coreopsideae'],['Bidens'],['Bidens pilosa'],4,0,5.365437388420105 5819,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Beilschmiedia tsangii,5699365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Beilschmiedia'],['Beilschmiedia tsangii'],4,0,5.365437388420105 5820,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Litsea acutivena,18346.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Litsea'],['Litsea acutivena'],4,0,5.365437388420105 5821,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Cryptocarya chinensis,445161.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Cryptocarya'],['Cryptocarya chinensis'],4,0,5.365437388420105 5822,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Ixora coccinea,611963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora coccinea'],4,0,5.365437388420105 5823,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Himalaiella deltoidea,210424.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Himalaiella'],['Himalaiella deltoidea'],4,0,5.365437388420105 5824,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Zanthoxylum beecheyanum,743556.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum beecheyanum'],4,0,5.365437388420105 5825,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Beilschmiedia erythrophloia,3867009.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Beilschmiedia'],['Beilschmiedia erythrophloia'],4,0,5.365437388420105 5826,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Vitex negundo,614659.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Vitex'],['Vitex negundo'],4,0,5.365437388420105 5827,1292,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.76101154,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.54404616355896 5828,1292,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.76101154,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.54404616355896 5829,1292,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.76101154,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.54404616355896 5830,1291,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 5831,1291,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5 5832,1291,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 5833,1291,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 5834,1291,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 5835,1291,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,1,6.5 5836,1291,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 5837,1288,-1,,,,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1sodium,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5838,1287,22,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.3275079,ISDB,VJUZSHIQLQQUEB-PKROKKKQSA-N,"InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-2+/t23-,24-,25+,28+,29+,30+,32-,33+,34-,35+,38+,39-,40+,41-,42-/m0/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](CO)[C@@H](O)[C@H]1O,C42H46O24,,934.2379023520004,VJUZSHIQLQQUEB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.810031652450562 5839,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,10.256895065307617 5840,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,10.256895065307617 5841,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,2,10.256895065307617 5842,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,2,10.256895065307617 5843,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,10.256895065307617 5844,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,10.256895065307617 5845,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.256895065307617 5846,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.256895065307617 5847,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,2,10.256895065307617 5848,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,10.256895065307617 5849,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,10.256895065307617 5850,1286,178,Fatty acids,Fatty Acids and Conjugates,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,2,10.256895065307617 5851,1285,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.52036536,ISDB,XRIDGQVLGQMCMX-OLEFQQMKSA-N,"InChI=1S/C15H16O7/c1-20-12-6-9(2-4-10(12)16)3-5-14(18)21-8-13-11(17)7-15(19)22-13/h2-6,11,13,16-17H,7-8H2,1H3/b5-3+/t11-,13+/m0/s1",COc1cc(/C=C/C(=O)OC[C@H]2OC(=O)C[C@@H]2O)ccc1O,C15H16O7,,308.089602852,XRIDGQVLGQMCMX,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Clematis terniflora var. mandshurica,446556.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Anemoneae'],['Clematis'],['Clematis terniflora'],4,1,6.581461429595947 5852,1284,-1,,,,0.0,MS1_match,RDBVQLRPLJFYBG-UHFFFAOYSA-N,"InChI=1S/C18H21N5O5/c1-27-11-5-3-2-4-10(11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)",COc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,C18H21N5O5,pos_1_1proton1dmso,387.1542687719999,RDBVQLRPLJFYBG,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5853,1284,-1,,,,0.0,MS1_match,YUPMHVHUPBAVAS-UHFFFAOYSA-N,"InChI=1S/C18H21N5O5/c1-27-11-4-2-3-10(5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)",COc1cccc(CNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1,C18H21N5O5,pos_1_1proton1dmso,387.1542687719999,YUPMHVHUPBAVAS,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5854,1280,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.52457935,ISDB,YVWNECBAHBJBSI-ROFKMXSVSA-N,"InChI=1S/C13H23NO/c1-5-6-7-10(2)8-11(3)9-12(4)13(14)15/h8-10H,5-7H2,1-4H3,(H2,14,15)/b11-8+,12-9+/t10-/m1/s1",CCCC[C@@H](C)/C=C(C)/C=C(\C)C(N)=O,C13H23NO,,209.177964356,YVWNECBAHBJBSI,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Streptomyces flaveus,57223.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces flaveus'],0,0,2.0983173847198486 5855,1279,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.35395288,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,7.915811538696289 5856,1279,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.35395288,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,7.915811538696289 5857,1279,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.35395288,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,7.915811538696289 5858,1279,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.35395288,ISDB,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,7.915811538696289 5859,1278,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.496666,ISDB,HQPQTQQUHPFUOA-ZCPYHVQDSA-N,"InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)C[C@H](O)C1,C27H36O2,,392.271530392,HQPQTQQUHPFUOA,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,7.486664056777954 5860,1276,-1,,,,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1methanol,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5861,1271,-1,,,,0.0,MS1_match,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,pos_2MH,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5862,1269,-1,,,,0.0,MS1_match,JWYULKXTGMJKKM-JKSUJKDBSA-N,"InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1",COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O,C16H14O7,pos_1_1proton2acetonitrile,318.073952788,JWYULKXTGMJKKM,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 5863,1268,-1,,,,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1sodium,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0 5864,1266,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,1,4.202566146850586 5865,1266,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,1,4.202566146850586 5866,1266,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.202566146850586 5867,1266,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,1,4.202566146850586 5868,1266,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.202566146850586 5869,1266,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,1,4.202566146850586 5870,1263,106,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,OCWLYWIFNDCWRZ-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3",CCC(C)C(=O)OC,C6H12O2,pos_1_1proton1ammonium,116.083729624,OCWLYWIFNDCWRZ,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5871,1262,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 5872,1261,-1,,,,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_1_1proton2acetonitrile,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5873,1261,-1,,,,0.0,MS1_match,MAPBAOFPTURBNK-UHFFFAOYSA-N,"InChI=1S/C10H8N2O3/c11-5-4-10(15)8-6(12-9(10)14)2-1-3-7(8)13/h1-3,13,15H,4H2,(H,12,14)",N#CCC1(O)C(=O)Nc2cccc(O)c21,C10H8N2O3,pos_1_1proton1ethylamine,204.053492116,MAPBAOFPTURBNK,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 5874,1260,158,Amino acids and Peptides,Small peptides,Oxo fatty acids,0.0,MS1_match,KNFFJJFEYQLINT-UHFFFAOYSA-N,"InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3",CSCCCCC=NO,C6H13NOS,pos_1_1proton1isopropanol,147.071785036,KNFFJJFEYQLINT,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5875,1260,158,Amino acids and Peptides,Small peptides,Oxo fatty acids,0.0,MS1_match,LLTRNSKZFVUNLQ-UHFFFAOYSA-N,"InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3",CSCCCCCCC=NO,C8H17NOS,pos_1_1proton1methanol,175.103085164,LLTRNSKZFVUNLQ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5876,1258,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,LWZACZCRAUQSLH-UHFFFAOYSA-N,"InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3",CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,C20H16O6,pos_1_1proton2acetonitrile,352.094688232,LWZACZCRAUQSLH,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5877,1257,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.6489838,ISDB,JZOCDHMHLGUPFI-UHFFFAOYSA-N,"InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3",C=CC(C)(CCC=C(C)C)OC=O,C11H18O2,,182.130679816,JZOCDHMHLGUPFI,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],4,2,7.595935106277466 5878,1257,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.6489838,ISDB,JZOCDHMHLGUPFI-UHFFFAOYSA-N,"InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3",C=CC(C)(CCC=C(C)C)OC=O,C11H18O2,,182.130679816,JZOCDHMHLGUPFI,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.595935106277466 5879,1257,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.6489838,ISDB,JZOCDHMHLGUPFI-UHFFFAOYSA-N,"InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3",C=CC(C)(CCC=C(C)C)OC=O,C11H18O2,,182.130679816,JZOCDHMHLGUPFI,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Plectranthus glabratus,802919.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Ocimeae'],['Plectranthus'],['Plectranthus glabratus'],4,2,7.595935106277466 5880,1257,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.6489838,ISDB,JZOCDHMHLGUPFI-UHFFFAOYSA-N,"InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3",C=CC(C)(CCC=C(C)C)OC=O,C11H18O2,,182.130679816,JZOCDHMHLGUPFI,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Salvia sclarea,820648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Salvia'],['Salvia sclarea'],4,2,7.595935106277466 5881,1257,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.6489838,ISDB,JZOCDHMHLGUPFI-UHFFFAOYSA-N,"InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3",C=CC(C)(CCC=C(C)C)OC=O,C11H18O2,,182.130679816,JZOCDHMHLGUPFI,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Zanthoxylum simulans,889927.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum simulans'],4,2,7.595935106277466 5882,1257,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.6489838,ISDB,JZOCDHMHLGUPFI-UHFFFAOYSA-N,"InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3",C=CC(C)(CCC=C(C)C)OC=O,C11H18O2,,182.130679816,JZOCDHMHLGUPFI,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],4,2,7.595935106277466 5883,1257,442,Shikimates and Phenylpropanoids,Monoterpenoids,Phenylethanoids,0.6489838,ISDB,JZOCDHMHLGUPFI-UHFFFAOYSA-N,"InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3",C=CC(C)(CCC=C(C)C)OC=O,C11H18O2,,182.130679816,JZOCDHMHLGUPFI,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Zingiber zerumbet,733243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Zingiber'],['Zingiber zerumbet'],4,2,7.595935106277466 5884,1255,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5885,1255,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 5886,1255,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5887,1253,71,Alkaloids,Small peptides,Dipeptides,0.49187797,ISDB,,,,,,,GMURXYJSTRMISD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.9675118923187256 5888,1252,383,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,pos_2MFe,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5889,1250,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,8.38399887084961 5890,1250,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,2,8.38399887084961 5891,1250,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,8.38399887084961 5892,1250,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,8.38399887084961 5893,1250,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,8.38399887084961 5894,1248,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_2MFe,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 5895,1247,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5896,1247,-1,,,,0.0,MS1_match,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,C16H14O5,pos_1_1proton1dmso,286.084123548,DJOJDHGQRNZXQQ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5897,1247,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5898,1247,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5899,1247,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5900,1247,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 5901,1247,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5902,1247,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5903,1247,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5904,1247,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 5905,1247,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5906,1247,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5907,1247,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 5908,1247,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5909,1247,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5910,1247,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5911,1247,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5912,1247,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5913,1247,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5914,1246,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5915,1246,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 5916,1246,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5917,1246,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 5918,1246,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5 5919,1246,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5 5920,1246,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5921,1245,386,Polyketides,,,0.24567711,ISDB,GFTJDZSXIJIXDB-ARNLJNQMSA-N,"InChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3/t22-,23+,25-/m0/s1",CCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@@H](CCCCCCCCC)O[C@H]12,C25H44O4,,408.323959888,GFTJDZSXIJIXDB,Polyketides,,,Litsea acutivena,18346.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Litsea'],['Litsea acutivena'],4,1,5.48270845413208 5922,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-UFZNHOCZSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.355260016,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5923,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-SELDZKRUSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5924,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-GZKYLSGOSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5925,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-UFZNHOCZSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.355260016,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5926,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-SELDZKRUSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 5927,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-GZKYLSGOSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5928,1241,554,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,0.85319287,ISDB,ZIXNWOVXWUYDLX-IIJHBXAKSA-N,"InChI=1S/C22H33NO2/c1-14-12-23-13-16-7-6-15-4-3-5-18(15)22(11-9-19(24)25)20(23)17(14)8-10-21(16,22)2/h5,14-17,20H,3-4,6-13H2,1-2H3,(H,24,25)/t14-,15+,16-,17-,20+,21+,22+/m1/s1",C[C@@H]1CN2C[C@H]3CC[C@@H]4CCC=C4[C@@]4(CCC(=O)O)[C@@H]2[C@@H]1CC[C@@]34C,C22H33NO2,,343.251129296,ZIXNWOVXWUYDLX,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Daphniphyllum calycinum,816930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Daphniphyllaceae'],['Unknown'],['Daphniphyllum'],['Daphniphyllum calycinum'],4,3,8.912771463394165 5929,1239,569,Fatty acids,Small peptides,Aminoacids,0.0,MS1_match,NBXNZQFZGOQQPE-MRVPVSSYSA-N,"InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m1/s1",CSCCCCCC[C@@H](N)C(=O)O,C9H19NO2S,pos_1_1proton1methanol,205.113649848,NBXNZQFZGOQQPE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5930,1238,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DMQNLOWHFHPWEA-AATRIKPKSA-N,"InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+",CCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C13H16O5,pos_1_1proton2acetonitrile,252.099773612,DMQNLOWHFHPWEA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 5931,1235,-1,,,,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_1_1proton1ethylamine,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5932,1235,-1,,,,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_2MHNH3,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5933,1231,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ammonium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 5934,1230,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5935,1230,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-REOHCLBHSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@H](O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.031694052,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 5936,1230,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.03169405199999,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5937,1230,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-REOHCLBHSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@H](O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.031694052,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 5938,1230,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.03169405199999,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5939,1230,-1,,,,0.0,MS1_match,RFSUNEUAIZKAJO-KVTDHHQDSA-N,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1",OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,RFSUNEUAIZKAJO,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5940,1230,-1,,,,0.0,MS1_match,CDAISMWEOUEBRE-GPIVLXJGSA-N,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,CDAISMWEOUEBRE,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5941,1230,-1,,,,0.0,MS1_match,WQZGKKKJIJFFOK-URLGYRAOSA-N,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1",OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,WQZGKKKJIJFFOK,Carbohydrates,Saccharides,Disaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5942,1230,-1,,,,0.0,MS1_match,WQZGKKKJIJFFOK-GASJEMHNSA-N,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,WQZGKKKJIJFFOK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5943,1230,-1,,,,0.0,MS1_match,BJHIKXHVCXFQLS-PUFIMZNGSA-N,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1",O=C(CO)[C@H](O)[C@H](O)[C@H](O)CO,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,BJHIKXHVCXFQLS,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5944,1230,-1,,,,0.0,MS1_match,BJHIKXHVCXFQLS-UYFOZJQFSA-N,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,BJHIKXHVCXFQLS,Carbohydrates,Saccharides,Monosaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5945,1230,-1,,,,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1proton,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5946,1230,-1,,,,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1proton,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5947,1230,-1,,,,0.0,MS1_match,UYUXSRADSPPKRZ-SKNVOMKLSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,UYUXSRADSPPKRZ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5948,1230,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5949,1230,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5950,1230,-1,,,,0.0,MS1_match,ALRHLSYJTWAHJZ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",O=C(O)CCO,C3H6O3,pos_2MHCH3CN,90.031694052,ALRHLSYJTWAHJZ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5951,1230,-1,,,,0.0,MS1_match,RXKJFZQQPQGTFL-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",O=C(CO)CO,C3H6O3,pos_2MHCH3CN,90.031694052,RXKJFZQQPQGTFL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5952,1228,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8110509,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.744203567504883 5953,1228,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8110509,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.744203567504883 5954,1226,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5955,1226,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5956,1226,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5957,1225,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ethylamine,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5958,1225,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ethylamine,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5959,1221,-1,,,,0.0,MS1_match,KKADPXVIOXHVKN-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",O=C(O)C(=O)Cc1ccc(O)cc1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,KKADPXVIOXHVKN,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5960,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 5961,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5962,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5963,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5964,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 5965,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 5966,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 5967,1221,-1,,,,0.0,MS1_match,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",CC(=O)Oc1ccccc1C(=O)O,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,BSYNRYMUTXBXSQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 5968,1220,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97135454,ISDB,,,,,,,PVOQPLSKYNZHOT,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.885418176651001 5969,1219,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1sodium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 5970,1217,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5971,1217,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5972,1216,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.21347807,ISDB,,,,,,,VSXIALWYRJBSSV,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8539122939109802 5973,1214,-1,,,,0.0,MS1_match,ODADKLYLWWCHNB-LDYBVBFYSA-N,"InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1,C27H40O2,pos_1_minus1proton1iron,396.30283051999993,ODADKLYLWWCHNB,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5974,1214,-1,,,,0.0,MS1_match,ODADKLYLWWCHNB-LDYBVBFYSA-N,"InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1,C27H40O2,pos_1_minus1proton1iron,396.30283051999993,ODADKLYLWWCHNB,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5975,1212,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.34328508,ISDB,KAFSSZHADPCOBG-UHFFFAOYSA-N,"InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3",Cc1ccc2c(C)c(C)c(=O)oc2c1,C12H12O2,,188.083729624,KAFSSZHADPCOBG,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Trigonella foenum-graecum,1007994.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Trifolieae'],['Trigonella'],['Trigonella foenum-graecum'],4,1,5.873140335083008 5976,1208,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.60241574,ISDB,VDRZDTXJMRRVMF-UONOGXRCSA-N,"InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h10-11,13-14,16-17H,2-9,12,15H2,1H3/t13-,14+/m0/s1",CCCCCCCCCC=C[C@@H](O)[C@@H](N)CO,C14H29NO2,,243.219829168,VDRZDTXJMRRVMF,Fatty acids,Sphingolipids,Sphingoid bases,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,1,7.909662961959839 5977,1207,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.4590936,ISDB,SQMNYUXJPOVWBB-FCDQGJHFSA-N,"InChI=1S/C27H39N3O/c1-21(2)13-10-8-6-4-5-7-9-11-14-22-16-17-23(29-22)19-26-27(31-3)20-25(30-26)24-15-12-18-28-24/h12,15-21,28,30H,4-11,13-14H2,1-3H3/b23-19+",COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\C=CC(CCCCCCCCCCC(C)C)=N1,C27H39N3O,,421.309312868,SQMNYUXJPOVWBB,Alkaloids,Proline alkaloids,Prodigiosins,Streptomyces griseoviridis,146055.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces griseoviridis'],0,0,1.8363744020462036 5978,1203,-1,,,,0.0,MS1_match,GOZCEKPKECLKNO-RKQHYHRCSA-N,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H18O7,pos_1_1proton2acetonitrile,298.105252916,GOZCEKPKECLKNO,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 5979,1203,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_1_1proton1ethylamine,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 5980,1199,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5981,1199,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5982,1199,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5983,1198,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.55870795,ISDB,,,,,,,RFTWGTNWFRSBHI,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.2348318099975586 5984,1197,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5985,1197,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5986,1197,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 5987,1197,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5988,1197,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JZKXXXDKRQWDET-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1cccc(O)c1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,JZKXXXDKRQWDET,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5989,1194,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5990,1194,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5991,1194,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 5992,1194,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5993,1192,396,Fatty acids,Fatty Acids and Conjugates,Acyclic monoterpenoids,0.0,MS1_match,XNGKCOFXDHYSGR-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3",CC(C)=CCCc1ccoc1,C10H14O,pos_1_1proton1methanol,150.104465068,XNGKCOFXDHYSGR,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 5994,1191,-1,,,,0.0,MS1_match,LFUCRBSGQMAKCO-UHFFFAOYSA-N,"InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)",O=C(O)CNC(=O)Cc1c[nH]c2ccc(O)cc12,C12H12N2O4,pos_1_1proton1acetonitrile,248.079706864,LFUCRBSGQMAKCO,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 5995,1191,-1,,,,0.0,MS1_match,MWGNJVCCJCKLGJ-MMYMTLEZSA-N,"InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O,C30H36O10,pos_2_1proton1sodium,556.2308473519998,MWGNJVCCJCKLGJ,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 5996,1191,-1,,,,0.0,MS1_match,MWGNJVCCJCKLGJ-MMYMTLEZSA-N,"InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O,C30H36O10,pos_2_1proton1sodium,556.2308473519998,MWGNJVCCJCKLGJ,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 5997,1187,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUZLVBQOZIVDKI-UHFFFAOYSA-N,"InChI=1S/C10H21NO3S/c1-15(14)8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",C[S+]([O-])CCCCCCCC(N)C(=O)O,C10H21NO3S,pos_1_1proton,235.124214532,PUZLVBQOZIVDKI,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 5998,1186,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.277276,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,1,5.609104037284851 5999,1185,396,Fatty acids,Fatty Acids and Conjugates,Acyclic monoterpenoids,0.0,MS1_match,XNGKCOFXDHYSGR-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3",CC(C)=CCCc1ccoc1,C10H14O,pos_1_1proton1methanol,150.104465068,XNGKCOFXDHYSGR,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6000,1184,-1,,,,0.0,MS1_match,KZSJWQVXQDYKAN-GUVYXZIWSA-N,"InChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3/b13-5+/t14-/m0/s1",COc1cc(/C=C2\C[C@@H](c3cc(OC)c(O)c(OC)c3)OC2=O)cc(OC)c1O,C21H22O8,pos_1_1proton1ammonium,402.131467664,KZSJWQVXQDYKAN,Shikimates and Phenylpropanoids,Stilbenoids,Stilbenolignans,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 6001,1181,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.67804813,ISDB,LEHOTFFKMJEONL-UHFFFAOYSA-N,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",Oc1nc(O)c2nc(O)[nH]c2n1,C5H4N4O3,,168.028339988,LEHOTFFKMJEONL,Alkaloids,,,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,0,6.712192535400391 6002,1180,48,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NVPJTXMOQCANSN-MRVPVSSYSA-N,"InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1",O=C(O)C[C@@H](OC(=O)c1ccccc1)C(=O)O,C11H10O6,pos_1_1proton1ethylamine,238.04773804,NVPJTXMOQCANSN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 6003,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 6004,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,1,6.5 6005,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,1,6.5 6006,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,1,6.5 6007,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,1,6.5 6008,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,1,6.5 6009,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,1,6.5 6010,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,1,6.5 6011,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 6012,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,1,6.5 6013,1179,23,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,1,6.5 6014,1178,352,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,JAAYVMHPQAMBJS-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3",COC(=O)c1cn(OC)c2ccccc12,C11H11NO3,pos_2MHCH3CN,205.073893212,JAAYVMHPQAMBJS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6015,1175,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.64945936,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.597837448120117 6016,1173,130,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,LTYOTHHOFKKKQH-UHFFFAOYSA-N,"InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2",C=CCCSC#N,C5H7NS,pos_2MK,113.029920224,LTYOTHHOFKKKQH,Fatty acids,Fatty acyls,Fatty alcohols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 6017,1172,-1,,,,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1proton,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6018,1171,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.55723125,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,4.728924989700317 6019,1170,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6020,1170,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 6021,1170,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6022,1168,11,Alkaloids,Fatty acyls,Hydrocarbons,0.56309706,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.25238823890686 6023,1168,11,Alkaloids,Fatty acyls,Hydrocarbons,0.56309706,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,8.25238823890686 6024,1168,11,Alkaloids,Fatty acyls,Hydrocarbons,0.56309706,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.25238823890686 6025,1167,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1acetonitrile,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6026,1167,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1acetonitrile,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6027,1167,-1,,,,0.0,MS1_match,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,pos_1_1proton1ethylamine,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6028,1167,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHCH3CN,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6029,1166,38,Fatty acids,Fatty esters,Wax monoesters,0.7324329,ISDB,,,,,,,CEZLGLLDSAKBNX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.929731607437134 6030,1165,-1,,,,0.0,MS1_match,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6031,1165,-1,,,,0.0,MS1_match,KRKNYBCHXYNGOX-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",O=C(O)CC(O)(CC(=O)O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,KRKNYBCHXYNGOX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6032,1165,-1,,,,0.0,MS1_match,KRKNYBCHXYNGOX-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",O=C(O)CC(O)(CC(=O)O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,KRKNYBCHXYNGOX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 6033,1165,-1,,,,0.0,MS1_match,KRKNYBCHXYNGOX-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",O=C(O)CC(O)(CC(=O)O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,KRKNYBCHXYNGOX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6034,1164,343,Shikimates and Phenylpropanoids,Coumarins,Monomeric stilbenes,0.7178386,ISDB,BJGUCDBGXVWUIY-KPHXCBFCSA-N,"InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13+,14-,15+/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)O[C@]13C=CC(=O)O[C@@]23C,C15H16O5,,276.099773612,BJGUCDBGXVWUIY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Ambrosia artemisiifolia,465438.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Ambrosia'],['Ambrosia artemisiifolia'],4,0,6.871354341506958 6035,1164,343,Shikimates and Phenylpropanoids,Coumarins,Monomeric stilbenes,0.7178386,ISDB,BJGUCDBGXVWUIY-HJEZBXKGSA-N,"InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13-,14-,15-/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)O[C@@]13C=CC(=O)O[C@@]23C,C15H16O5,,276.099773612,BJGUCDBGXVWUIY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Ambrosia psilostachya,27846.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Ambrosia'],['Ambrosia psilostachya'],4,0,6.871354341506958 6036,1164,343,Shikimates and Phenylpropanoids,Coumarins,Monomeric stilbenes,0.7178386,ISDB,BJGUCDBGXVWUIY-HJEZBXKGSA-N,"InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13-,14-,15-/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)O[C@@]13C=CC(=O)O[C@@]23C,C15H16O5,,276.099773612,BJGUCDBGXVWUIY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Ambrosia cumanensis,7051547.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Ambrosia'],['Ambrosia cumanensis'],4,0,6.871354341506958 6037,1162,76,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.61170065,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.946802616119385 6038,1161,-1,,,,0.0,MS1_match,NAODYPMFJILTIP-WRIWZNEVSA-N,"InChI=1S/C20H31N5O10/c1-8(33-20-16(32)14(30)12(28)10(5-27)35-20)2-3-21-17-11-18(23-6-22-17)25(7-24-11)19-15(31)13(29)9(4-26)34-19/h6-10,12-16,19-20,26-32H,2-5H2,1H3,(H,21,22,23)/t8-,9+,10+,12+,13-,14+,15+,16+,19-,20-/m0/s1",C[C@@H](CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C20H31N5O10,pos_1_1proton1acetonitrile,501.207092192,NAODYPMFJILTIP,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6039,1160,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OSOVVCPVEQJCEH-SBSLZYLESA-N,"InChI=1S/C19H32O9/c1-9(21)5-6-19-17(2,3)7-10(15(25)18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,9-16,20-25H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,12+,13-,14+,15-,16+,18-,19+/m0/s1",C[C@H](O)/C=C/[C@]12O[C@@]1(C)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O9,pos_2_2proton,404.204632604,OSOVVCPVEQJCEH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6040,1159,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6041,1159,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6042,1159,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6043,1159,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6044,1159,-1,,,,0.0,MS1_match,NCMVOABPESMRCP-UHFFFAOYSA-N,"InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)",Nc1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)n1,C9H14N3O7P,pos_1_1proton1acetonitrile,307.056936418,NCMVOABPESMRCP,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6045,1158,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4296761,ISDB,TWPKVIVCLJTFPY-NASSWSRMSA-N,"InChI=1S/C21H34O3/c1-15-8-9-16-18(2,3)10-7-11-20(16,5)21(15)13-12-19(4,24-21)14-17(22)23-6/h8,16H,7,9-14H2,1-6H3/t16-,19+,20-,21+/m0/s1",COC(=O)C[C@@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C,C21H34O3,,334.250794948,TWPKVIVCLJTFPY,Terpenoids,Diterpenoids,,Delia coronariae,4360251.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Anthomyiidae'],['Unknown'],['Delia'],['Delia coronariae'],4,2,6.718704342842102 6046,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6047,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 6048,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 6049,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 6050,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6051,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 6052,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 6053,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6054,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6055,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6056,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 6057,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6058,1156,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_2_2proton2acetonitrile,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 6059,1155,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XCTHZFGSVQBHBW-IUCAKERBSA-N,"InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O,C11H22N2O3,pos_1_1proton,230.163042564,XCTHZFGSVQBHBW,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 6060,1154,-1,,,,0.0,MS1_match,MKYUCBXUUSZMQB-MKZMYESJSA-N,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O,C18H32O5,pos_1_1proton1ammonium,328.224974124,MKYUCBXUUSZMQB,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6061,1153,4,Amino acids and Peptides,Small peptides,Aminoacids,0.4984385,ISDB,GDIJBMMTVNJSNS-UHFFFAOYSA-N,"InChI=1S/C9H19NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h8,10H,2-7,9H2,1H3",C[S+]([O-])CCCCCCCC=N,C9H19NOS,,189.118735228,GDIJBMMTVNJSNS,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,7.993754029273987 6062,1151,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.21252683,ISDB,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.350107312202454 6063,1150,-1,,,,0.0,MS1_match,TYFQFVWCELRYAO-UHFFFAOYSA-N,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",O=C(O)CCCCCCC(=O)O,C8H14O4,pos_2MNa,174.089208928,TYFQFVWCELRYAO,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6064,1150,-1,,,,0.0,MS1_match,TYFQFVWCELRYAO-UHFFFAOYSA-N,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",O=C(O)CCCCCCC(=O)O,C8H14O4,pos_2MNa,174.089208928,TYFQFVWCELRYAO,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6065,1147,-1,,,,0.0,MS1_match,SMUYXUGQUUKRGB-FGPATKDCSA-N,"InChI=1S/C14H22N5O8P/c1-7(4-20)2-3-15-11-8-12(17-5-16-11)19(6-18-8)13-9(21)10(22)14(26-13)27-28(23,24)25/h2,5-6,8-10,12-14,20-22H,3-4H2,1H3,(H,15,16,17)(H2,23,24,25)/b7-2-/t8-,9-,10+,12-,13-,14+/m0/s1",C/C(=C/CN=C1N=CN[C@@H]2[C@H]1N=CN2[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O)CO,C14H22N5O8P,pos_1_1proton1acetonitrile,419.120599294,SMUYXUGQUUKRGB,Alkaloids,Pseudoalkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6066,1145,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6067,1145,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ammonium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 6068,1145,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 6069,1145,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6070,1145,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6071,1145,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6072,1144,-1,,,,0.0,MS1_match,IDUGRYTYJSUQEL-UHFFFAOYSA-N,"InChI=1S/C12H20O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17,18)",CC(CCCC1C(=O)CCC1CC(=O)O)OS(=O)(=O)O,C12H20O7S,pos_1_1proton1ethylamine,308.09297397999995,IDUGRYTYJSUQEL,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6073,1144,-1,,,,0.0,MS1_match,CJUJDLFIAYZPPV-UHFFFAOYSA-N,"InChI=1S/C12H20O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h9-10H,1-8H2,(H,14,15)(H,16,17,18)",O=C(O)CC1CCC(=O)C1CCCCCOS(=O)(=O)O,C12H20O7S,pos_1_1proton1ethylamine,308.09297397999995,CJUJDLFIAYZPPV,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6074,1142,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,CPPDWYIPKSSNNM-UHFFFAOYSA-N,"InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)",O=C(O)CNC(=O)Cc1ccc(O)cc1,C10H11NO4,pos_1_1proton1ammonium,209.068807832,CPPDWYIPKSSNNM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6075,1142,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,QSHWIQZFGQKFMA-UHFFFAOYSA-N,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,C10H14N2O4,pos_1_1proton,226.095356928,QSHWIQZFGQKFMA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 6076,1142,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,HSMNQINEKMPTIC-UHFFFAOYSA-N,"InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)",Nc1ccc(C(=O)NCC(=O)O)cc1,C9H10N2O3,pos_1_1proton1methanol,194.06914218,HSMNQINEKMPTIC,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 6077,1142,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,DGYHPLMPMRKMPD-UHFFFAOYSA-N,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(N)C(=O)O,C5H7NO2,pos_2MH,113.047678464,DGYHPLMPMRKMPD,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6078,1141,130,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,LTYOTHHOFKKKQH-UHFFFAOYSA-N,"InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2",C=CCCSC#N,C5H7NS,pos_2MK,113.029920224,LTYOTHHOFKKKQH,Fatty acids,Fatty acyls,Fatty alcohols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 6079,1140,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6897396,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.758958339691162 6080,1139,-1,,,,0.5843851,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,8.3375403881073 6081,1138,113,Alkaloids,Fatty acyls,Hydrocarbons,0.38647658,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.54590630531311 6082,1138,113,Alkaloids,Fatty acyls,Hydrocarbons,0.38647658,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.54590630531311 6083,1136,258,Shikimates and Phenylpropanoids,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_2_2sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 6084,1133,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_1_1proton1acetonitrile,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 6085,1133,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_1_1proton1acetonitrile,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 6086,1132,-1,,,,0.46799484,ISDB,,,,,,,FJDVENKXPUIXRG,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8719793558120728 6087,1131,8,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BZUNJUAMQZRJIP-UHFFFAOYSA-N,"InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)",O=C(O)CCCCCCCCCCCCCCO,C15H30O3,pos_1_1proton1ethylamine,258.21949482,BZUNJUAMQZRJIP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6088,1126,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.22262517,ISDB,KYKBHRVKONYRBO-AATRIKPKSA-N,"InChI=1S/C9H17NO2/c1-4-5-6(2)8(11)7(3)9(10)12/h5,7-8,11H,4H2,1-3H3,(H2,10,12)/b6-5+",CC/C=C(\C)C(O)C(C)C(N)=O,C9H17NO2,,171.125928784,KYKBHRVKONYRBO,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Streptomyces cavourensis,601543.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces cavourensis'],0,1,1.3905006647109985 6089,1126,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.22262517,ISDB,KYKBHRVKONYRBO-AATRIKPKSA-N,"InChI=1S/C9H17NO2/c1-4-5-6(2)8(11)7(3)9(10)12/h5,7-8,11H,4H2,1-3H3,(H2,10,12)/b6-5+",CC/C=C(\C)C(O)C(C)C(N)=O,C9H17NO2,,171.125928784,KYKBHRVKONYRBO,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Streptomyces bacillaris,155927.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces bacillaris'],0,1,1.3905006647109985 6090,1125,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,MGJLSBDCWOSMHL-WFMNFSIZSA-N,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19+,20-,21-,22+/m0/s1",COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1,C22H22O9,pos_1_1proton1methanol,430.126382284,MGJLSBDCWOSMHL,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6091,1125,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,MGJLSBDCWOSMHL-WFMNFSIZSA-N,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19+,20-,21-,22+/m0/s1",COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1,C22H22O9,pos_1_1proton1methanol,430.126382284,MGJLSBDCWOSMHL,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6092,1125,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,MGJLSBDCWOSMHL-WFMNFSIZSA-N,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19+,20-,21-,22+/m0/s1",COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1,C22H22O9,pos_1_1proton1methanol,430.126382284,MGJLSBDCWOSMHL,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6093,1123,-1,,,,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton1isopropanol,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6094,1123,-1,,,,0.0,MS1_match,OOFWCWCUKUVTKD-UHFFFAOYSA-N,"InChI=1S/C12H14O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h4-7,14H,1-3H3",COc1cc(C=CC(C)=O)cc(OC)c1O,C12H14O4,pos_1_1proton,222.089208928,OOFWCWCUKUVTKD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6095,1122,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6096,1122,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6097,1122,-1,,,,0.0,MS1_match,XSNPKRVRWPBMKE-DPZJBDQQSA-N,"InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13+,14-,15-,16-/m1/s1",O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,C16H19NO7,pos_1_1proton1ethylamine,337.116151948,XSNPKRVRWPBMKE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6098,1119,-1,,,,0.35669002,ISDB,CJUFNYIRKDOQMC-UHFFFAOYSA-N,"InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14)",C=CC(O)CCCCCCCC(=O)O,C11H20O3,,200.1412445,CJUFNYIRKDOQMC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Corchorus olitorius,578269.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Apeibeae'],['Corchorus'],['Corchorus olitorius'],4,0,5.4267600774765015 6099,1118,457,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6100,1118,457,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6101,1118,457,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 6102,1118,457,,,,0.0,MS1_match,AUHZEENZYGFFBQ-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",Cc1cc(C)cc(C)c1,C9H12,pos_1_1proton1ammonium,120.093900384,AUHZEENZYGFFBQ,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 6103,1116,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NYQBYASWHVRESG-MIMYLULJSA-N,"InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1",C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,C13H18N2O4,pos_1_1proton1acetonitrile,266.126657056,NYQBYASWHVRESG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 6104,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6105,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 6106,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 6107,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6108,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6109,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 6110,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 6111,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 6112,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,7.5 6113,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6114,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6115,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 6116,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,ADHNUPOJJCKWRT-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)",CCCCCCCCCCCCCC=CC=CC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,ADHNUPOJJCKWRT,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6117,1115,529,Fatty acids,Small peptides,Unsaturated fatty acids,0.0,MS1_match,JBYXPOFIGCOSSB-XBLVEGMJSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+",CCCCCC/C=C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,JBYXPOFIGCOSSB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6118,1114,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1ethylamine,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 6119,1114,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ammonium,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 6120,1114,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ammonium,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0 6121,1114,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,QLEMYUIIHKJLEL-INIZCTEOSA-N,"InChI=1S/C11H24N2OS2/c1-16(14)10-8-6-4-2-3-5-7-9-13-11(12)15/h2-10H2,1H3,(H3,12,13,15)/t16-/m0/s1",C[S@+]([O-])CCCCCCCCCNC(=N)S,C11H24N2OS2,pos_1_1proton,264.133005388,QLEMYUIIHKJLEL,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0 6122,1110,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.8293062,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,10.317224740982056 6123,1110,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.8293062,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.317224740982056 6124,1110,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.8293062,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.317224740982056 6125,1109,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.6542116,ISDB,IJQHBEXYGZEXDE-ZETCQYMHSA-N,"InChI=1S/C12H14O3/c1-7-2-3-11(14)10-4-8(6-13)12(15)5-9(7)10/h4-5,7,13,15H,2-3,6H2,1H3/t7-/m0/s1",C[C@H]1CCC(=O)c2cc(CO)c(O)cc21,C12H14O3,,206.094294308,IJQHBEXYGZEXDE,Terpenoids,,,Aristolochia littoralis,859241.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Aristolochia'],['Aristolochia littoralis'],4,0,6.616846323013306 6126,1109,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.6542116,ISDB,IJQHBEXYGZEXDE-ZETCQYMHSA-N,"InChI=1S/C12H14O3/c1-7-2-3-11(14)10-4-8(6-13)12(15)5-9(7)10/h4-5,7,13,15H,2-3,6H2,1H3/t7-/m0/s1",C[C@H]1CCC(=O)c2cc(CO)c(O)cc21,C12H14O3,,206.094294308,IJQHBEXYGZEXDE,Terpenoids,,,Aristolochia elegans,80342.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Aristolochia'],['Aristolochia elegans'],4,0,6.616846323013306 6127,1107,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ethylamine,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 6128,1106,-1,,,,0.0,MS1_match,NZGWDASTMWDZIW-UHFFFAOYSA-N,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3",CC(C)=C1CCC(C)CC1=O,C10H16O,pos_1_1proton1ethylamine,152.120115132,NZGWDASTMWDZIW,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 6129,1106,-1,,,,0.0,MS1_match,OAYBZGPDRAMDNF-UHFFFAOYSA-N,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8H,4,6H2,1-3H3",CC1CC=C(C(C)C)C(=O)C1,C10H16O,pos_1_1proton1ethylamine,152.120115132,OAYBZGPDRAMDNF,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 6130,1106,-1,,,,0.0,MS1_match,LIMXJCIGROLRED-ORZBULNSSA-N,"InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6+/t9-/m0/s1",C=C/C(C)=C/C[C@@H]1OC1(C)C,C10H16O,pos_1_1proton1ethylamine,152.120115132,LIMXJCIGROLRED,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 6131,1106,-1,,,,0.0,MS1_match,WONIGEXYPVIKFS-VGMNWLOBSA-N,"InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m1/s1",CC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C,C10H16O,pos_1_1proton1ethylamine,152.120115132,WONIGEXYPVIKFS,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 6132,1106,-1,,,,0.0,MS1_match,RXBQNMWIQKOSCS-RKDXNWHRSA-N,"InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1",CC1(C)[C@@H]2CC=C(CO)[C@H]1C2,C10H16O,pos_1_1proton1ethylamine,152.120115132,RXBQNMWIQKOSCS,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6133,1106,-1,,,,0.0,MS1_match,KSMVZQYAVGTKIV-UHFFFAOYSA-N,"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3",CCCCCCCCCC=O,C10H20O,pos_1_1proton1acetonitrile,156.15141526,KSMVZQYAVGTKIV,Fatty acids,Fatty acyls,Fatty aldehydes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6134,1106,-1,,,,0.0,MS1_match,KSMVZQYAVGTKIV-UHFFFAOYSA-N,"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3",CCCCCCCCCC=O,C10H20O,pos_1_1proton1acetonitrile,156.15141526,KSMVZQYAVGTKIV,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6135,1106,-1,,,,0.0,MS1_match,GLYJVQDYLFAUFC-UHFFFAOYSA-N,"InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OCCCC,C20H40O2,pos_2_2proton2acetonitrile,312.30283052,GLYJVQDYLFAUFC,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6136,1106,-1,,,,0.0,MS1_match,VKOBVWXKNCXXDE-UHFFFAOYSA-N,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCCCC(=O)O,C20H40O2,pos_2_2proton2acetonitrile,312.30283052,VKOBVWXKNCXXDE,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 6137,1106,-1,,,,0.0,MS1_match,VKOBVWXKNCXXDE-UHFFFAOYSA-N,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCCCC(=O)O,C20H40O2,pos_2_2proton2acetonitrile,312.30283052,VKOBVWXKNCXXDE,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6138,1106,-1,,,,0.0,MS1_match,VKOBVWXKNCXXDE-UHFFFAOYSA-N,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCCCC(=O)O,C20H40O2,pos_2_2proton2acetonitrile,312.30283052,VKOBVWXKNCXXDE,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6139,1105,257,Terpenoids,Sesquiterpenoids,Acyclic monoterpenoids,0.4840008,ISDB,YFRYWBKXJHBSNO-GXBUMDJISA-N,"InChI=1S/C15H24O2/c1-5-15(4,17)11-7-10-13(2)8-6-9-14(3)12-16/h5,9-10,12,17H,1,6-8,11H2,2-4H3/b13-10+,14-9+/t15-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C=O,C15H24O2,,236.177630008,YFRYWBKXJHBSNO,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Arctotis aspera,701386.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Arctotideae'],['Arctotis'],['Arctotis aspera'],4,3,7.4360032081604 6140,1104,494,,,,0.3323798,ISDB,,,,,,,YASQSQYNAKRYLD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3295191526412964 6141,1103,-1,,,,0.0,MS1_match,DKMLMZVDTGOEGU-UHFFFAOYSA-N,"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)",C=CC1=C(C)C(=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(C)C4=CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C33H36N4O6,pos_1_1sodium,584.2634848719999,DKMLMZVDTGOEGU,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6142,1101,-1,,,,0.0,MS1_match,LEQAOMBKQFMDFZ-UHFFFAOYSA-N,InChI=1S/C2H2O2/c3-1-2-4/h1-2H,O=CC=O,C2H2O2,pos_1_1proton1dmso,58.005479304,LEQAOMBKQFMDFZ,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6143,1099,642,Amino acids and Peptides,Small peptides,Cardenolides,0.20521945,ISDB,,,,,,,DQBFRNYWXDXIQS,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8208777904510498 6144,1098,82,Amino acids and Peptides,Small peptides,Dipeptides,0.51949966,ISDB,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.577998638153076 6145,1093,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6146,1093,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6147,1093,-1,,,,0.0,MS1_match,XSNPKRVRWPBMKE-DPZJBDQQSA-N,"InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13+,14-,15-,16-/m1/s1",O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,C16H19NO7,pos_1_1proton1ethylamine,337.116151948,XSNPKRVRWPBMKE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6148,1090,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton1ammonium,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6149,1090,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton1ammonium,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6150,1090,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton1ammonium,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 6151,1087,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5730408,ISDB,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.792163133621216 6152,1086,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,CPPDWYIPKSSNNM-UHFFFAOYSA-N,"InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)",O=C(O)CNC(=O)Cc1ccc(O)cc1,C10H11NO4,pos_1_1proton1ammonium,209.068807832,CPPDWYIPKSSNNM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6153,1085,23,Terpenoids,Apocarotenoids,Megastigmanes,0.5219625,ISDB,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,9.587850093841553 6154,1085,23,Terpenoids,Apocarotenoids,Megastigmanes,0.5219625,ISDB,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.587850093841553 6155,1085,23,Terpenoids,Apocarotenoids,Megastigmanes,0.5219625,ISDB,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,9.587850093841553 6156,1083,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MH,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6157,1083,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MH,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6158,1082,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,JKPVSFQJGXEMSU-CHEGSHICSA-N,"InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1",C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C24H41NO4,pos_1_1proton1methanol,407.303558792,JKPVSFQJGXEMSU,Terpenoids,Diterpenoids,Cassane diterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6159,1081,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6160,1081,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6161,1081,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6162,1081,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6163,1081,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6164,1081,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 6165,1081,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1sodium1acetonitrile,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 6166,1080,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6167,1080,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 6168,1080,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6169,1080,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 6170,1080,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ethylamine,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6171,1080,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6172,1080,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6173,1080,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6174,1079,-1,,,,0.21508127,ISDB,DXQGHBIXJLKBGR-SANMLTNESA-N,"InChI=1S/C29H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(30)24-29(33)34-22-17-18-25-20-21-27(31)28(32)23-25/h20-21,23,26,30-32H,2-19,22,24H2,1H3/t26-/m0/s1",CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)OCCCc1ccc(O)c(O)c1,C29H50O5,,478.3658247,DXQGHBIXJLKBGR,Polyketides,Aromatic polyketides,Catechols with side chains,Pegolettia senegalensis,782981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Inuleae'],['Pegolettia'],['Pegolettia senegalensis'],4,0,4.86032509803772 6175,1076,159,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.23660861,ISDB,VLXSQAFKTICBAS-UHTIKGGYSA-N,"InChI=1S/C25H42/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,12-13,17,22,25H,1,8,10-11,14-16,18-19H2,2-7H3/b23-17+/t22-,25+/m1/s1",C=C[C@@H](C)CC[C@@H](C/C=C(\C)CCC=C(C)C)C(=C)CCC=C(C)C,C25H42,,342.328651344,VLXSQAFKTICBAS,Terpenoids,Triterpenoids,Acyclic triterpenoids,Haslea ostrearia,172203.0,['Eukaryota'],['Unknown'],['Bacillariophyta'],['Bacillariophyceae'],['Unknown'],['Unknown'],['Unknown'],['Haslea'],['Haslea ostrearia'],1,1,2.446434438228607 6176,1072,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.2562086,ISDB,KTFHNNJQQWKFQS-XSQKZGFSSA-N,"InChI=1S/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-,27-/m0/s1",C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]5O)[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]12C,C27H44O11S,,576.260433228,KTFHNNJQQWKFQS,Terpenoids,Steroids,Pregnane steroids,Ptilocaulis spiculifer,1065726.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Axinellida'],['Axinellidae'],['Unknown'],['Ptilocaulis'],['Ptilocaulis spiculifer'],2,1,3.524834394454956 6177,1069,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1methanol,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 6178,1067,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-UHFFFAOYSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CSCCC(N)C(=O)O,C5H11NO2S,pos_1_1proton1dmso,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6179,1067,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,pos_1_1proton1dmso,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6180,1067,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,pos_1_1proton1dmso,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6181,1064,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.5712538,ISDB,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.785015106201172 6182,1063,72,Amino acids and Peptides,Small peptides,Polyamines,0.4701719,ISDB,CAKBEMYCCHKGSU-RYUDHWBXSA-N,"InChI=1S/C15H21N5O2/c16-15(17)18-8-4-7-11-13(21)20-12(14(22)19-11)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,19,22)(H,20,21)(H4,16,17,18)/t11-,12-/m0/s1",N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O,C15H21N5O2,,303.169524912,CAKBEMYCCHKGSU,Amino acids and Peptides,Small peptides,Dipeptides,Streptomyces nigra,5883224.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces nigra'],0,2,2.8806875944137573 6183,1059,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,1,4.202566146850586 6184,1059,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,1,4.202566146850586 6185,1059,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.202566146850586 6186,1059,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,1,4.202566146850586 6187,1059,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.202566146850586 6188,1059,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,1,4.202566146850586 6189,1056,-1,,,,0.52892923,ISDB,RJLAJQDKXWWUNG-UHFFFAOYSA-N,"InChI=1S/C13H18O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-5,10,13-14H,6-7H2,1-3H3",Cc1ccc(C)c2c1CCC(C)C2O,C13H18O,,190.135765196,RJLAJQDKXWWUNG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,0,6.115716934204102 6190,1055,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6191,1055,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 6192,1055,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6193,1055,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 6194,1055,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1sodium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6195,1055,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6196,1055,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6197,1055,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1sodium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6198,1054,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6199,1054,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 6200,1054,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6201,1054,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0 6202,1054,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1sodium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6203,1054,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6204,1054,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6205,1054,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1sodium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6206,1052,192,Fatty acids,Fatty acyls,Fatty alcohols,0.29392758,ISDB,YBFDEMZEWRINKR-FNORWQNLSA-N,"InChI=1S/C22H32/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-22H2/b7-5+",C#C/C=C/CCCC#CCCCCCCCCCCCC#C,C22H32,,296.250401024,YBFDEMZEWRINKR,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],2,3,4.675710320472717 6207,1051,-1,,,,0.0,MS1_match,YCCILVSKPBXVIP-UHFFFAOYSA-N,"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",OCCc1ccc(O)cc1,C8H10O2,pos_1_1proton,138.06807956,YCCILVSKPBXVIP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6208,1051,-1,,,,0.0,MS1_match,YCCILVSKPBXVIP-UHFFFAOYSA-N,"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",OCCc1ccc(O)cc1,C8H10O2,pos_1_1proton,138.06807956,YCCILVSKPBXVIP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6209,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 6210,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 6211,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0 6212,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6213,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6214,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6215,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 6216,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 6217,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6218,1050,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.20353965,ISDB,RGAZJYSRPZSBTF-GVVOHZSFSA-N,"InChI=1S/C40H52O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,28,41H,15,22,27H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)=CC2(C)C)C(C)(C)CCC1,C40H52O2,,564.396730904,RGAZJYSRPZSBTF,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Adonis annua,804994.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Adonideae'],['Adonis'],['Adonis annua'],4,2,5.814158618450165 6219,1044,144,Alkaloids,,,0.0,MS1_match,ZZORFUFYDOWNEF-UHFFFAOYSA-N,"InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,C12H14N4O4S,pos_1_minus1proton1magnesium,310.073575928,ZZORFUFYDOWNEF,Alkaloids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 6220,1038,-1,,,,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton1isopropanol,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6221,1038,-1,,,,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton1ethylamine,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6222,1036,4,Amino acids and Peptides,Small peptides,Aminoacids,0.51989883,ISDB,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.07959532737732 6223,1034,497,Terpenoids,Steroids,Estrane steroids,0.3191862,ISDB,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.776744842529297 6224,1033,128,Fatty acids,Fatty amides,Primary amides,0.8355919,ISDB,BKSKLPMHTCDKMA-YYIAUSFCSA-N,"InChI=1S/C17H33NO/c1-3-5-6-8-16-14(4-2)13-15(10-12-19)17-9-7-11-18(16)17/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1",CCCCC[C@@H]1[C@H](CC)C[C@H](CCO)[C@H]2CCCN12,C17H33NO,,267.256214676,BKSKLPMHTCDKMA,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Oophaga pumilio,891119.0,['Eukaryota'],['Metazoa'],['Chordata'],['Amphibia'],['Anura'],['Dendrobatidae'],['Unknown'],['Oophaga'],['Oophaga pumilio'],2,0,5.342367649078369 6225,1032,-1,,,,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6226,1032,-1,,,,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 6227,1032,-1,,,,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6228,1032,-1,,,,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 6229,1032,-1,,,,0.0,MS1_match,SMQUZDBALVYZAC-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",O=Cc1ccccc1O,C7H6O2,pos_1_1proton1methanol,122.036779432,SMQUZDBALVYZAC,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6230,1032,-1,,,,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1methanol,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6231,1032,-1,,,,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1methanol,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6232,1032,-1,,,,0.0,MS1_match,IAVREABSGIHHMO-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",O=Cc1cccc(O)c1,C7H6O2,pos_1_1proton1methanol,122.036779432,IAVREABSGIHHMO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6233,1032,-1,,,,0.0,MS1_match,JUUBCHWRXWPFFH-UHFFFAOYSA-N,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",OCCc1ccc(O)c(O)c1,C8H10O3,pos_1_1proton,154.06299418,JUUBCHWRXWPFFH,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6234,1030,-1,,,,0.4305176,ISDB,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,7.7220704555511475 6235,1030,-1,,,,0.4305176,ISDB,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.7220704555511475 6236,1029,435,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1proton,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6237,1028,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.33399045,ISDB,NWDBBLFNNILKKJ-MXMFLMJRSA-N,"InChI=1S/C11H18O3/c1-5-11(3,13)8-6-7-9(2)10(12)14-4/h5,7,13H,1,6,8H2,2-4H3/b9-7+/t11-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC,C11H18O3,,198.125594436,NWDBBLFNNILKKJ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Piper aduncum,110421.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper aduncum'],4,2,6.335961818695068 6238,1027,-1,,,,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_2MFe,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,0,6.0 6239,1027,-1,,,,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_2MFe,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 6240,1027,-1,,,,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_2MFe,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,0,6.0 6241,1027,-1,,,,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_2MFe,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0 6242,1024,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.86185306,ISDB,BMQBTHWVNBJSPS-NQLNTKRDSA-N,"InChI=1S/C26H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h7-8,10-11,18-20,22H,3-6,9,12-17,21,23H2,1-2H3,(H,27,28)/b8-7-,11-10-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,C26H41NO2,,399.313729552,BMQBTHWVNBJSPS,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,9.447412252426147 6243,1020,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.72366714,ISDB,OEJYWQCXHNOOHC-ZXEGGCGDSA-N,"InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1",CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C,C24H48NO7P,,493.316839506,OEJYWQCXHNOOHC,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.394668579101562 6244,1019,89,Fatty acids,Nicotinic acid alkaloids,Pyridine alkaloids,0.5556974,ISDB,XBOFXNQZWQRVGD-UHFFFAOYSA-N,"InChI=1S/C22H40N2O/c1-24(25-2)20-15-13-11-9-7-5-3-4-6-8-10-12-14-17-22-18-16-19-23-21-22/h16,18-19,21H,3-15,17,20H2,1-2H3",CON(C)CCCCCCCCCCCCCCCc1cccnc1,C22H40N2O,,348.31406389999995,XBOFXNQZWQRVGD,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Calyx podatypa,298919.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Phloeodictyidae'],['Unknown'],['Calyx'],['Calyx podatypa'],2,3,5.722789525985718 6245,1017,-1,,,,0.0,MS1_match,QSHWIQZFGQKFMA-UHFFFAOYSA-N,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,C10H14N2O4,pos_1_1potassium,226.095356928,QSHWIQZFGQKFMA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6246,1017,-1,,,,0.0,MS1_match,NGVDGCNFYWLIFO-UHFFFAOYSA-N,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",Cc1ncc(COP(=O)(O)O)c(C=O)c1O,C8H10NO6P,pos_1_1proton1ammonium,247.02457367,NGVDGCNFYWLIFO,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6247,1017,-1,,,,0.0,MS1_match,DGYHPLMPMRKMPD-UHFFFAOYSA-N,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(N)C(=O)O,C5H7NO2,pos_2MK,113.047678464,DGYHPLMPMRKMPD,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6248,1016,-1,,,,0.0,MS1_match,NAODYPMFJILTIP-WRIWZNEVSA-N,"InChI=1S/C20H31N5O10/c1-8(33-20-16(32)14(30)12(28)10(5-27)35-20)2-3-21-17-11-18(23-6-22-17)25(7-24-11)19-15(31)13(29)9(4-26)34-19/h6-10,12-16,19-20,26-32H,2-5H2,1H3,(H,21,22,23)/t8-,9+,10+,12+,13-,14+,15+,16+,19-,20-/m0/s1",C[C@@H](CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C20H31N5O10,pos_1_1proton1acetonitrile,501.207092192,NAODYPMFJILTIP,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6249,1015,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1sodium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6250,1015,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1sodium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6251,1014,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,QRXRWDDFTQIZAV-UHFFFAOYSA-N,"InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",C[S+]([O-])CCCCCCCCC(N)C(=O)O,C11H23NO3S,pos_1_1proton,249.139864596,QRXRWDDFTQIZAV,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6252,1014,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,IEZWLIJBCDCGEU-UHFFFAOYSA-N,"InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)",CSCCCCCCCCC(=O)C(=O)O,C11H20O3S,pos_1_1proton1ammonium,232.1133155,IEZWLIJBCDCGEU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6253,1014,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_1_1proton1ethylamine,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6254,1013,-1,,,,0.0,MS1_match,LOSIFDMBAMXYSA-RPPYXEQPSA-N,"InChI=1S/C30H52O3/c1-20(11-14-25-27(4,5)33-25)10-9-17-30(8,32)23-13-12-22-28(6)19-16-24(31)26(2,3)21(28)15-18-29(22,23)7/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23+,24-,25-,28-,29+,30-/m0/s1",C/C(=C\CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CC[C@@H]1OC1(C)C,C30H52O3,pos_2MFe,460.391645524,LOSIFDMBAMXYSA,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6255,1012,511,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,0.44891584,ISDB,NNWMSIPNQKPGRM-UHFFFAOYSA-N,"InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,10,13-14H,2,4,6-9H2,1,3H3",C=C(C=O)C1CCC2(C)CCC=C(C)C2C1,C15H22O,,218.167065324,NNWMSIPNQKPGRM,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Linzia rosenii,7622573.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Vernonieae'],['Linzia'],['Linzia rosenii'],4,3,7.295663356781006 6256,1012,511,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,0.44891584,ISDB,NNWMSIPNQKPGRM-QLFBSQMISA-N,"InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,10,13-14H,2,4,6-9H2,1,3H3/t13-,14+,15-/m1/s1",C=C(C=O)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1,C15H22O,,218.167065324,NNWMSIPNQKPGRM,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Linzia glabra,179856.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Vernonieae'],['Linzia'],['Linzia glabra'],4,3,7.295663356781006 6257,1011,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.96789,ISDB,FNPHNLNTJNMAEE-UHFFFAOYSA-N,"InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3",CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C25H49NO4,,427.366159048,FNPHNLNTJNMAEE,Fatty acids,Fatty esters,Fatty acyl carnitines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.371560096740723 6258,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 6259,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 6260,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6261,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 6262,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 6263,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 6264,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6265,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 6266,1010,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1sodium,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 6267,1010,-1,,,,0.0,MS1_match,WRUFJWLVOQYPJF-UHFFFAOYSA-N,InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2,S=C=NCCCCSSCCCCN=C=S,C10H16N2S4,pos_1_1proton1isopropanol,292.019632512,WRUFJWLVOQYPJF,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 6268,1008,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_2MHCH3CN,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6269,1008,34,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_2MHCH3CN,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6270,1007,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6271,1007,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 6272,1007,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 6273,1007,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6274,1007,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 6275,1006,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,FKBRNPNAUOXZMQ-QLCVYAKKSA-N,"InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H13NO6,pos_1_1proton1ethylamine,279.074287136,FKBRNPNAUOXZMQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6276,1004,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.0,MS1_match,MEGPURSNXMUDAE-RLMOJYMMSA-N,"InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1",CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3,C8H13NO2,pos_1_1proton1methanol,155.094628656,MEGPURSNXMUDAE,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6277,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 6278,1003,-1,,,,0.0,MS1_match,YSKVBPGQYRAUQO-UBCZCFGNSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,YSKVBPGQYRAUQO,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6279,1003,-1,,,,0.0,MS1_match,OLYMLXYZIJLUMG-PASBPSRESA-N,"InChI=1S/C29H50O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26+,27?,28?,29?/m0/s1",CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2(C)[C@@H]3CC[C@H]4C[C@@H](O)CCC45CC35CC[C@]12C,C29H50O,pos_1_minus1proton1iron,414.38616622,OLYMLXYZIJLUMG,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6280,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 6281,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 6282,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 6283,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 6284,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 6285,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 6286,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6287,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 6288,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6289,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6290,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6291,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 6292,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 6293,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6294,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 6295,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6296,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 6297,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 6298,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6299,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6300,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6301,1003,-1,,,,0.0,MS1_match,YSKVBPGQYRAUQO-UBCZCFGNSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,YSKVBPGQYRAUQO,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6302,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 6303,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 6304,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 6305,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 6306,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 6307,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 6308,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 6309,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6310,1003,-1,,,,0.0,MS1_match,YCBMXIIYHMNHDU-UHFFFAOYSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25-26,30H,7-18H2,1-6H3",CCC(CCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1CC3)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,YCBMXIIYHMNHDU,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6311,1002,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_1magnesium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6312,1002,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_1magnesium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6313,1001,-1,,,,0.0,MS1_match,WVDDGKGOMKODPV-UHFFFAOYSA-N,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",OCc1ccccc1,C7H8O,pos_2MHNH3,108.057514876,WVDDGKGOMKODPV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6314,1001,-1,,,,0.0,MS1_match,WVDDGKGOMKODPV-UHFFFAOYSA-N,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",OCc1ccccc1,C7H8O,pos_2MHNH3,108.057514876,WVDDGKGOMKODPV,Shikimates and Phenylpropanoids,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 6315,1001,-1,,,,0.0,MS1_match,OIJXLIIMXHRJJH-KNLIIKEYSA-N,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,C26H35NO4,pos_2_2proton1acetonitrile,425.2566086,OIJXLIIMXHRJJH,Alkaloids,Tyrosine alkaloids,Isoquinoline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6316,1000,668,Fatty acids,Fatty esters,Wax monoesters,0.41125202,ISDB,HOPWAAYGPGJTDW-UTJQPWESSA-N,"InChI=1S/C24H44O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h9-10,12-13H,3-8,11,14-23H2,1-2H3/b10-9-,13-12-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOCCCC,C24H44O3,,380.329045268,HOPWAAYGPGJTDW,Fatty acids,Fatty esters,Wax monoesters,Bidens pilosa,315599.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Coreopsideae'],['Bidens'],['Bidens pilosa'],4,3,7.145008087158203 6317,999,-1,,,,0.3464942,ISDB,ZKRPGPZHULJLKJ-JHRQRACZSA-N,"InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC,C32H63NO3,,509.480794876,ZKRPGPZHULJLKJ,Fatty acids,Sphingolipids,Ceramides,Bos taurus,490099.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Artiodactyla'],['Bovidae'],['Unknown'],['Bos'],['Bos taurus'],2,0,3.385976791381836 6318,994,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.46440533,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.3576213121414185 6319,994,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.46440533,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.3576213121414185 6320,991,-1,,,,0.63412094,ISDB,MLBWOYIGPAJIRN-UHFFFAOYSA-N,"InChI=1S/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h3-4,6-7,9-10,20,22-28,30-34H,2,5,8,11-19H2,1H3,(H,35,36)",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,C27H47O12P,,594.2805135739998,MLBWOYIGPAJIRN,Fatty acids,Glycerophospholipids,Glycerophosphoinositols,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,0,6.5364837646484375 6321,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 6322,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 6323,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6324,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6325,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6326,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 6327,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,7.5 6328,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 6329,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6330,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6331,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_1_1proton1methanol,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6332,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_1_1proton1methanol,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6333,989,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_1_1proton1methanol,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6334,988,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,WZNJWVWKTVETCG-YFKPBYRVSA-N,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,C8H10N2O4,pos_1_minus1proton1magnesium,198.0640568,WZNJWVWKTVETCG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6335,987,-1,,,,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1sodium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6336,987,-1,,,,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1sodium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6337,987,-1,,,,0.0,MS1_match,CQQNNQTXUGLUEV-UHFFFAOYSA-N,"InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)",N=c1nc(O)c2c([nH]1)NCC(CO)=N2,C7H9N5O2,pos_2MNa,195.075624528,CQQNNQTXUGLUEV,Alkaloids,Pseudoalkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6338,986,-1,,,,0.6200627,ISDB,FOAAAVMLQBAMER-UHFFFAOYSA-N,"InChI=1S/C11H12O/c1-4-9-7-6-8-10(5-2)11(9)12-3/h4-8H,1-2H2,3H3",C=Cc1cccc(C=C)c1OC,C11H12O,,160.088815004,FOAAAVMLQBAMER,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Dorstenia bornimiana,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.480250835418701 6339,985,119,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.2770057,ISDB,,,,,,,FVEMAKBSRONMHY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.1080228090286255 6340,982,-1,,,,0.0,MS1_match,BJZQJLWLEFGCBH-RXEQDNJCSA-N,"InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3/t24-,25-,26-,29+,30+,31-,32+,33+,35+,36-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)COC(=O)c1ccccc1,C36H54O3,pos_3_3proton,534.407295588,BJZQJLWLEFGCBH,Terpenoids,Steroids,Stigmastane steroids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 6341,979,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5570038,ISDB,FNSKSLNGIWWXGL-FUHWJXTLSA-N,"InChI=1S/C18H32O/c1-14-9-10-16-17(2,3)11-7-12-18(16,4)15(14)8-5-6-13-19/h16,19H,5-13H2,1-4H3/t16-,18+/m0/s1",CC1=C(CCCCO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1,C18H32O,,264.245315644,FNSKSLNGIWWXGL,Terpenoids,Diterpenoids,Norlabdane diterpenoids,Luffariella geometrica,2836082.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Dictyoceratida'],['Thorectidae'],['Unknown'],['Luffariella'],['Luffariella geometrica'],2,2,5.228015184402466 6342,978,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,C16H14O5,pos_1_1proton1dmso,286.084123548,DJOJDHGQRNZXQQ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 6343,977,-1,,,,0.0,MS1_match,BCLNVIMWEDWVSK-CXUHLZMHSA-N,"InChI=1S/C17H12N2O/c20-17-13-6-2-4-8-15(13)19-16(17)9-11-10-18-14-7-3-1-5-12(11)14/h1-10,18-19H/b16-9+",O=C1/C(=C\c2c[nH]c3ccccc23)Nc2ccccc21,C17H12N2O,pos_1_1proton,260.094963004,BCLNVIMWEDWVSK,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6344,976,-1,,,,0.0,MS1_match,OOUTWVMJGMVRQF-WEUMLELHSA-N,"InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22-,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1",CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O3,pos_1_1proton,580.391645524,OOUTWVMJGMVRQF,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6345,975,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MH,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6346,975,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MH,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6347,975,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MH,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6348,974,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_2MNa,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6349,969,-1,,,,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1proton1isopropanol,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6350,963,-1,,,,0.0,MS1_match,PMOOGLRNGWRADJ-UHFFFAOYSA-N,"InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)",COc1cc(C=CC(=O)NCCCCNCCCNC(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,C29H39N3O8,pos_1_1proton,557.2737152079999,PMOOGLRNGWRADJ,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6351,961,352,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NWALYIKBPXGTJR-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-10-5-3-4-9-12(10)8(7-13-9)6-11(14)16-2/h3-5,7,13H,6H2,1-2H3",COC(=O)Cc1c[nH]c2cccc(OC)c12,C12H13NO3,pos_2MHCH3CN,219.089543276,NWALYIKBPXGTJR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6352,961,352,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,FSPZIMOQFCLSDP-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-12(14)7-9-8-13(16-2)11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3",COC(=O)Cc1cn(OC)c2ccccc12,C12H13NO3,pos_2MHCH3CN,219.089543276,FSPZIMOQFCLSDP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6353,960,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6354,960,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 6355,960,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6356,960,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6357,960,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6358,960,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 6359,960,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6360,960,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 6361,959,11,Alkaloids,Fatty acyls,Hydrocarbons,0.22449997,ISDB,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,8.397999882698059 6362,957,369,Fatty acids,Docosanoids,N-acyl amines,0.24133354,ISDB,DBUTWWBBBQFAJO-GVJFXGEUSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h3-5,7-8,10-11,14-15,17-18,20H,1,6,9,12-13,16,19H2,2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18-/m0/s1",C=C/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N,C18H29NO,,275.224914548,DBUTWWBBBQFAJO,Fatty acids,Docosanoids,,Pseudodistoma crucigaster,103242.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma crucigaster'],2,2,3.965334177017212 6363,954,-1,,,,0.5693048,ISDB,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,8.277219295501709 6364,953,-1,,,,0.28335878,ISDB,OZOLQBVPEIWKPL-ARJAWSKDSA-N,"InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3-",C#C/C=C\CCCCC#CCCCCC#CCCCC#CCO,C22H28O,,308.214015516,OZOLQBVPEIWKPL,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],1,0,2.1334351301193237 6365,952,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.28608587,ISDB,QIVLWPIJESKEMW-JHJDZIRVSA-N,"InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1",C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)[C@H]1CC/C(C)=C/COC(C)=O,C37H60O5,,584.4440750199999,QIVLWPIJESKEMW,Terpenoids,Diterpenoids,Labdane diterpenoids,Pinalia japonica,3979206.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Conchidium'],['Conchidium japonicum'],4,2,6.1443434953689575 6366,952,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.28608587,ISDB,QIVLWPIJESKEMW-JHJDZIRVSA-N,"InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1",C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)[C@H]1CC/C(C)=C/COC(C)=O,C37H60O5,,584.4440750199999,QIVLWPIJESKEMW,Terpenoids,Diterpenoids,Labdane diterpenoids,Conchidium japonicum,3979206.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Conchidium'],['Conchidium japonicum'],4,2,6.1443434953689575 6367,951,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHNH3,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6368,951,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHNH3,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6369,951,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHNH3,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6370,951,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JTEYKUFKXGDTEU-VKHMYHEASA-N,"InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1",CC(C)(O)[C@@H](O)C(=O)O,C5H10O4,pos_2MHCH3CN,134.0579088,JTEYKUFKXGDTEU,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6371,950,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,MKODUFPLOJRPAO-KNOFZFNKSA-N,"InChI=1S/C27H42O/c1-23(2)20-11-15-27(6)21(25(20,4)14-12-22(23)28)10-9-19-18-8-7-13-24(18,3)16-17-26(19,27)5/h8,19-21H,7,9-17H2,1-6H3/t19-,20+,21-,24-,25+,26-,27-/m1/s1",CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=CCC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,C27H42O,pos_2MFe,382.323565964,MKODUFPLOJRPAO,Terpenoids,Triterpenoids,Lupane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6372,949,134,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.73145735,ISDB,BXBVPYSHEOQGHP-UHFFFAOYSA-N,"InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3",COc1cc(COC(=O)CCCCCC(C)C)ccc1O,C17H26O4,,294.183109312,BXBVPYSHEOQGHP,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,8.425829410552979 6373,948,113,Alkaloids,Fatty acyls,Hydrocarbons,0.22599398,ISDB,BFBMDZOSZQDEKW-UHFFFAOYSA-N,"InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3",CSCCCCCCCCN=C=S,C10H19NS2,,217.095891608,BFBMDZOSZQDEKW,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.9039759039878845 6374,948,113,Alkaloids,Fatty acyls,Hydrocarbons,0.22599398,ISDB,BFBMDZOSZQDEKW-UHFFFAOYSA-N,"InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3",CSCCCCCCCCN=C=S,C10H19NS2,,217.095891608,BFBMDZOSZQDEKW,,,,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.9039759039878845 6375,947,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6376,947,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 6377,947,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6378,947,461,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 6379,946,114,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,LOSIFDMBAMXYSA-RPPYXEQPSA-N,"InChI=1S/C30H52O3/c1-20(11-14-25-27(4,5)33-25)10-9-17-30(8,32)23-13-12-22-28(6)19-16-24(31)26(2,3)21(28)15-18-29(22,23)7/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23+,24-,25-,28-,29+,30-/m0/s1",C/C(=C\CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CC[C@@H]1OC1(C)C,C30H52O3,pos_1_1proton1ethylamine,460.391645524,LOSIFDMBAMXYSA,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6380,944,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 6381,940,-1,,,,0.0,MS1_match,VAGGDCACZPJMFS-SQNIBIBYSA-N,"InChI=1S/C19H36O5/c1-3-4-5-9-12-17(21)18(22)15-14-16(20)11-8-6-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/t16-,17+,18+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)OC,C19H36O5,pos_2MCH3CNNa,344.256274252,VAGGDCACZPJMFS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6382,939,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,GJXGLYODFWLYHO-PNNKGAHQSA-N,"InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t7?,9-,12-,13+,14-,16-/m1/s1",O=C(O)CC1C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21,C16H19NO9,pos_1_1proton1isopropanol,369.105981188,GJXGLYODFWLYHO,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6383,938,128,Fatty acids,Fatty amides,Primary amides,0.36004424,ISDB,ILRSCQWREDREME-UHFFFAOYSA-N,"InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)",CCCCCCCCCCCC(N)=O,C12H25NO,,199.19361442,ILRSCQWREDREME,Fatty acids,Fatty amides,Primary amides,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,6.940176963806152 6384,937,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,OJMMVQQUTAEWLP-UHFFFAOYSA-N,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,C18H34N2O6S,pos_1_minus1proton1calcium,406.213757808,OJMMVQQUTAEWLP,Carbohydrates,Aminosugars and aminoglycosides,Aminoglycosides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6385,937,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,OJMMVQQUTAEWLP-UHFFFAOYSA-N,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,C18H34N2O6S,pos_1_minus1proton1calcium,406.213757808,OJMMVQQUTAEWLP,Carbohydrates,Aminosugars and aminoglycosides,Aminoglycosides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6386,936,-1,,,,0.72487,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.899480104446411 6387,933,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6388,933,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 6389,933,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HSPSXROIMXIJQW-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,HSPSXROIMXIJQW,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6390,932,159,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.2213728,ISDB,,,,,,,WSTYWRUYINIIGZ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8854911923408508 6391,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6392,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BITHHVVYSMSWAG-MDZDMXLPSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6393,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BITHHVVYSMSWAG-MDZDMXLPSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6394,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6395,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6396,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6397,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,LKOVPWSSZFDYPG-UHFFFAOYSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCC=CC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,LKOVPWSSZFDYPG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6398,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BDLLSHRIFPDGQB-AATRIKPKSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+",CCCC/C=C/CCCCCCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,BDLLSHRIFPDGQB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6399,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 6400,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6401,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6402,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 6403,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 6404,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,7.5 6405,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 6406,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6407,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6408,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 6409,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6410,931,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,BITHHVVYSMSWAG-KTKRTIGZSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,3,7.5 6411,930,-1,,,,0.0,MS1_match,CLQUUOKNEOQBSW-KEGKUKQHSA-N,"InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,C36H65NO12,pos_1_1sodium,703.45067652,CLQUUOKNEOQBSW,Polyketides,Macrolides,Erythromycins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6412,929,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5841124,ISDB,HOHPPAHUSJCHHL-CMDGGOBGSA-N,"InChI=1S/C10H19NO/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H2,11,12)/b9-8+",CCCCCCC/C=C/C(N)=O,C10H19NO,,169.146664228,HOHPPAHUSJCHHL,,,,Cordyceps takaomontana,323766.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Cordycipitaceae'],['Unknown'],['Cordyceps'],['Cordyceps takaomontana'],1,0,3.33644962310791 6413,928,227,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,YIWJEBPTHXRHQF-LLMLIWGDSA-N,"InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1",O=C1CC[C@]23/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c4ccc(c2c4)O[C@@H]3C1,C25H31N3O4,pos_1_1proton,437.231456472,YIWJEBPTHXRHQF,Alkaloids,Ornithine alkaloids,Polyamines,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 6414,928,227,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,NSVPHQMOMALUHK-LLMLIWGDSA-N,"InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)28-15-3-13-26-12-1-2-14-27-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,30)(H,28,31)/b7-5+,11-9+/t22-,25+/m1/s1",O=C1CC[C@]23/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/c4ccc(c2c4)O[C@@H]3C1,C25H31N3O4,pos_1_1proton,437.231456472,NSVPHQMOMALUHK,Alkaloids,Ornithine alkaloids,Polyamines,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 6415,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,SOEDEYVDCDYMMH-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H",O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O7,pos_1_1proton,302.04265266,SOEDEYVDCDYMMH,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6416,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,3,7.5 6417,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6418,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5 6419,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 6420,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 6421,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6422,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,3,7.5 6423,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,3,7.5 6424,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5 6425,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5 6426,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,3,7.5 6427,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6428,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6429,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,RNKSNQNKTRGJSZ-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H",O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,RNKSNQNKTRGJSZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 6430,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6431,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6432,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 6433,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6434,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 6435,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 6436,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6437,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6438,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6439,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6440,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6441,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6442,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6443,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6444,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6445,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6446,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6447,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6448,925,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,RNKSNQNKTRGJSZ-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H",O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,RNKSNQNKTRGJSZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6449,924,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.6454507,ISDB,XRLMBEOCVFOJBP-UHFFFAOYSA-N,"InChI=1S/C16H26Cl2O2/c1-9(2)15(20)6-5-13(3)8-11-14(4,16(11,17)18)7-10(19)12(13)15/h9-12,19-20H,5-8H2,1-4H3",CC(C)C1(O)CCC2(C)CC3C(Cl)(Cl)C3(C)CC(O)C21,C16H26Cl2O2,,320.130985432,XRLMBEOCVFOJBP,Terpenoids,Sesquiterpenoids,Daucane sesquiterpenoids,Ferula jaeschkeana,3888243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Scandiceae'],['Ferula'],['Ferula jaeschkeana'],4,0,6.581802845001221 6450,921,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AZLASBBHHSLQDB-GUBZILKMSA-N,"InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O,C12H24N2O3,pos_1_1proton,244.178692628,AZLASBBHHSLQDB,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 6451,919,497,Terpenoids,Steroids,Estrane steroids,0.36783597,ISDB,DUTYKARAVUNUBK-KZNAEPCWSA-N,"InChI=1S/C18H24O/c1-5-18(4)11-10-16(13(2)3)17(12-18)14-6-8-15(19)9-7-14/h5-9,16-17,19H,1-2,10-12H2,3-4H3/t16-,17-,18-/m1/s1",C=C[C@]1(C)CC[C@H](C(=C)C)[C@@H](c2ccc(O)cc2)C1,C18H24O,,256.182715388,DUTYKARAVUNUBK,Terpenoids,Meroterpenoids,Meromonoterpenoids,Otholobium glandulosum,812679.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Psoraleeae'],['Otholobium'],['Otholobium glandulosum'],4,1,5.9713438749313354 6452,917,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 6453,917,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6454,917,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6455,917,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 6456,917,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6457,917,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 6458,917,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6459,917,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 6460,915,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MNa,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6461,915,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MNa,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6462,915,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MNa,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6463,915,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MNa,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6464,915,-1,,,,0.0,MS1_match,PBLWZMSRSJTRHJ-NCIRKIHRSA-N,"InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C32H44O16,pos_1_1sodium,684.262935328,PBLWZMSRSJTRHJ,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6465,913,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_1_1proton1isopropanol,175.048941416,HBVIMVJTUQNSEP,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6466,913,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_1_1proton1isopropanol,175.048941416,HBVIMVJTUQNSEP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 6467,913,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_1_1proton1isopropanol,175.048941416,HBVIMVJTUQNSEP,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 6468,913,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,LDIRGNDMTOGVRB-UHFFFAOYSA-N,"InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3",CSCCCCCCCN=C=S,C9H17NS2,pos_1_1proton1methanol,203.080241544,LDIRGNDMTOGVRB,,,,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 6469,910,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7759153,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.603661298751831 6470,909,276,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5536395,ISDB,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,9.714557886123657 6471,909,276,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5536395,ISDB,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.714557886123657 6472,906,-1,,,,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_1_1proton1methanol,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6473,904,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.53394216,ISDB,IPGLKLMWYXMYAB-HNYVXQBRSA-N,"InChI=1S/C15H29NO/c1-3-5-7-8-9-11-13-16-14-15(17)12-10-6-4-2/h7-9,11,15-17H,3-6,10,12-14H2,1-2H3/b8-7+,11-9+/t15-/m1/s1",CCC/C=C/C=C/CNC[C@H](O)CCCCC,C15H29NO,,239.224914548,IPGLKLMWYXMYAB,Fatty acids,Fatty acyls,Fatty alcohols,Pseudodistoma,103241.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Unknown'],2,1,4.63576865196228 6474,903,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_1_minus1proton2potassium,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6475,903,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_1_minus1proton2potassium,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6476,903,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_1_minus1proton2potassium,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6477,903,98,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_1_minus1proton2potassium,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6478,902,-1,,,,0.42723542,ISDB,,,,,,,TZYVUGCYYQOTQR,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.7089416980743408 6479,901,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,QNMANLUEFQNQCX-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3",COc1cc(C(=O)CO)ccc1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,QNMANLUEFQNQCX,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 6480,901,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 6481,901,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6482,901,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6483,899,294,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6484,896,366,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6485,893,-1,,,,0.0,MS1_match,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,pos_1_1sodium,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6486,892,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.7337056,ISDB,,,,,,,RXFSHENKDCMKTN,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.9348223209381104 6487,891,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.46520334,ISDB,,,,,,,QONZHKTZKTUIMU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8608133792877197 6488,890,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZTHZDNDYACBSX-FJNWEKAQSA-N,"InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1",COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C25H32O9,pos_2MFe,476.204632604,NZTHZDNDYACBSX,Terpenoids,Steroids,Estrane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6489,890,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,MMVLVHFEKMGNDI-XXQLXNJGSA-N,"InChI=1S/C19H26O13/c20-5-9-11(22)13(24)15(26)18(30-9)29-8-3-1-7(2-4-8)17(28)32-19-16(27)14(25)12(23)10(6-21)31-19/h1-4,9-16,18-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,18-,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O13,pos_1_1proton1acetonitrile,462.1373408919998,MMVLVHFEKMGNDI,,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 6490,887,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.4072656,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.6290624141693115 6491,887,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.4072656,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.6290624141693115 6492,884,159,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.21835129,ISDB,LEKZSODPLNANJP-ZSNUMUKESA-N,"InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1",C=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12,C25H40,,340.31300128,LEKZSODPLNANJP,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,Aspergillus clavatus,550765.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus clavatus'],1,3,3.373405158519745 6493,883,513,Polyketides,Aromatic polyketides,Catechols with side chains,0.39922288,ISDB,AAKAGTMRUVKJKR-HJWRWDBZSA-N,"InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(20-22)26-2/h8-9,19-21,25H,3-7,10-18H2,1-2H3/b9-8-",CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1,C24H40O2,,360.30283052,AAKAGTMRUVKJKR,Polyketides,Aromatic polyketides,Catechols with side chains,Iris sibirica,43087.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris sibirica'],4,3,7.096891522407532 6494,883,513,Polyketides,Aromatic polyketides,Catechols with side chains,0.39922288,ISDB,AAKAGTMRUVKJKR-HJWRWDBZSA-N,"InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(20-22)26-2/h8-9,19-21,25H,3-7,10-18H2,1-2H3/b9-8-",CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1,C24H40O2,,360.30283052,AAKAGTMRUVKJKR,Polyketides,Aromatic polyketides,Catechols with side chains,Iris pseudacorus,43059.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris pseudacorus'],4,3,7.096891522407532 6495,883,513,Polyketides,Aromatic polyketides,Catechols with side chains,0.39922288,ISDB,AAKAGTMRUVKJKR-HJWRWDBZSA-N,"InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(20-22)26-2/h8-9,19-21,25H,3-7,10-18H2,1-2H3/b9-8-",CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1,C24H40O2,,360.30283052,AAKAGTMRUVKJKR,Polyketides,Aromatic polyketides,Catechols with side chains,Iris missouriensis,74513.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris missouriensis'],4,3,7.096891522407532 6496,883,513,Polyketides,Aromatic polyketides,Catechols with side chains,0.39922288,ISDB,AAKAGTMRUVKJKR-HJWRWDBZSA-N,"InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(20-22)26-2/h8-9,19-21,25H,3-7,10-18H2,1-2H3/b9-8-",CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1,C24H40O2,,360.30283052,AAKAGTMRUVKJKR,Polyketides,Aromatic polyketides,Catechols with side chains,Iris pallasii,43081.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris pallasii'],4,3,7.096891522407532 6497,882,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.31023878,ISDB,HYBKZIMAEUOFDE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3",CCCC=C1OC(=O)C2=CC=CCC12,C12H14O2,,190.099379688,HYBKZIMAEUOFDE,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica gigas,941676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica gigas'],4,0,5.240955114364624 6498,879,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.50358534,ISDB,JORHOTWJPJBGOM-LJIGWXMPSA-N,"InChI=1S/C17H29NO2/c1-11(2)14-7-6-13(4)17(9-8-12(3)10-17)15(14)18-16(19)20-5/h10-11,13-15H,6-9H2,1-5H3,(H,18,19)/t13-,14-,15+,17+/m0/s1",COC(=O)N[C@@H]1[C@H](C(C)C)CC[C@H](C)[C@@]12C=C(C)CC2,C17H29NO2,,279.219829168,JORHOTWJPJBGOM,Terpenoids,Sesquiterpenoids,Spiroaxane sesquiterpenoids,Geodia exigua,2840371.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Tetractinellida'],['Geodiidae'],['Unknown'],['Geodia'],['Geodia exigua'],2,0,4.014341354370117 6499,876,-1,,,,0.56477463,ISDB,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.259098529815674 6500,874,128,Fatty acids,Fatty amides,Primary amides,0.3800485,ISDB,ZMLQVXILYPDTDA-UHFFFAOYSA-N,"InChI=1S/C15H31NO/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H2,16,17)",CC(C)CCCCCCCCCCCC(N)=O,C15H31NO,,241.240564612,ZMLQVXILYPDTDA,Fatty acids,Fatty amides,Primary amides,Bacillus pumilus,37567.0,['Bacteria'],['Unknown'],['Firmicutes'],['Bacilli'],['Bacillales'],['Bacillaceae'],['Unknown'],['Bacillus'],['Bacillus pumilus'],0,3,3.0201940536499023 6501,873,82,Amino acids and Peptides,Small peptides,Dipeptides,0.6676112,ISDB,VVLXCWVSSLFQDS-QWRGUYRKSA-N,"InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1",N[C@@H](CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O,C14H18N2O6,,310.11648629599995,VVLXCWVSSLFQDS,Amino acids and Peptides,Small peptides,Dipeptides,Psophocarpus tetragonolobus,116244.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Psophocarpus'],['Psophocarpus tetragonolobus'],4,3,8.17044472694397 6502,871,382,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1methanol,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6503,871,382,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1methanol,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6504,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 6505,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 6506,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6507,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6508,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 6509,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 6510,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6511,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6512,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 6513,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6514,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6515,870,385,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5 6516,869,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.70427513,ISDB,,,,,,,DLZMKPZOEYKXHQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.8171005249023438 6517,867,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.41339132,ISDB,RJLAJQDKXWWUNG-UHFFFAOYSA-N,"InChI=1S/C13H18O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-5,10,13-14H,6-7H2,1-3H3",Cc1ccc(C)c2c1CCC(C)C2O,C13H18O,,190.135765196,RJLAJQDKXWWUNG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,7.153565287590027 6518,862,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QBHBHOSRLDPIHG-UHFFFAOYSA-N,"InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)",O=C(O)Cc1ccc(O)c([N+](=O)[O-])c1,C8H7NO5,pos_2_2proton3acetonitrile,197.032422324,QBHBHOSRLDPIHG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 6519,861,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MCa,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6520,861,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MCa,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6521,854,196,,,,0.82839704,ISDB,,,,,,,CEMNHCRICAGQBY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.3135881423950195 6522,853,321,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,CABXGBMKSVRWOG-LURJTMIESA-N,"InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",CC(C)NC(=O)CC[C@H](N)C(=O)O,C8H16N2O3,pos_1_1proton1methanol,188.116092372,CABXGBMKSVRWOG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 6523,850,-1,,,,0.0,MS1_match,CWRWJDAEKWYUJT-UINBKICFSA-N,"InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34-,35-,37+,40-,41-,42+,43+/m0/s1",CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@H]1C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C43H68O11,pos_1_1sodium,760.476162996,CWRWJDAEKWYUJT,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6524,850,-1,,,,0.0,MS1_match,IFNPENGUFFXCFH-YWEXZDOQSA-N,"InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-26-38(46)51-31-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)53-39(47)27-23-19-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34-,35+,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC[C@@H]1C=CC(=O)[C@H]1C/C=C\CC,C43H68O11,pos_1_1sodium,760.476162996,IFNPENGUFFXCFH,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6525,848,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_1_1proton1ammonium,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,2,7.0 6526,848,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_1_1proton1ammonium,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 6527,848,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,SECPZKHBENQXJG-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)",CCCCCCC=CCCCCCCCC(=O)O,C16H30O2,pos_1_1proton1ammonium,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0 6528,848,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,NJTVGRDDFBKQLU-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(H,17,18)",CCCCCCCC=CCCCCCCC(=O)O,C16H30O2,pos_1_1proton1ammonium,254.2245802,NJTVGRDDFBKQLU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6529,848,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,YWWVWXASSLXJHU-WAYWQWQTSA-N,"InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-",CCCC/C=C\CCCCCCCC(=O)O,C14H26O2,pos_1_1proton1ethylamine,226.193280072,YWWVWXASSLXJHU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,7.0 6530,848,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,YWWVWXASSLXJHU-WAYWQWQTSA-N,"InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-",CCCC/C=C\CCCCCCCC(=O)O,C14H26O2,pos_1_1proton1ethylamine,226.193280072,YWWVWXASSLXJHU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,7.0 6531,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6532,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,BTNMPGBKDVTSJY-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",O=C(O)C(=O)Cc1ccccc1,C9H8O3,pos_1_1proton1methanol,164.047344116,BTNMPGBKDVTSJY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6533,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKSDGJDHHZEWEP-SNAWJCMRSA-N,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",O=C(O)/C=C/c1cccc(O)c1,C9H8O3,pos_1_1proton1methanol,164.047344116,KKSDGJDHHZEWEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6534,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,pos_1_1proton1methanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6535,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1methanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6536,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1methanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 6537,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1methanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6538,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NPNAJGCZQBQWQZ-NSCUHMNNSA-N,"InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+",COc1cc(/C=C/CO)cc(O)c1O,C10H12O4,pos_1_1proton,196.073558864,NPNAJGCZQBQWQZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6539,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 6540,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6541,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 6542,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6543,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6544,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6545,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6546,846,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 6547,844,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1methanol,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6548,843,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_1_1sodium1acetonitrile,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 6549,843,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_1_1sodium1acetonitrile,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 6550,843,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_1_1sodium1acetonitrile,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 6551,843,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_1_1sodium1acetonitrile,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 6552,842,173,Amino acids and Peptides,Small peptides,Tripeptides,0.0,MS1_match,MJOJSHOTYWABPR-WIRXVTQYSA-N,"InChI=1S/C31H31N5O4/c32-24(14-19-8-2-1-3-9-19)29(37)35-27(15-20-17-33-25-12-6-4-10-22(20)25)30(38)36-28(31(39)40)16-21-18-34-26-13-7-5-11-23(21)26/h1-13,17-18,24,27-28,33-34H,14-16,32H2,(H,35,37)(H,36,38)(H,39,40)/t24-,27-,28-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C31H31N5O4,pos_1_1proton1dmso,537.237604472,MJOJSHOTYWABPR,Amino acids and Peptides,Small peptides,Tripeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6553,841,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.7127631,ISDB,UTUVIKZNQWNGIM-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",CCOC(=O)C(C)c1ccccc1,C11H14O2,,178.099379688,UTUVIKZNQWNGIM,Fatty acids,Fatty esters,Wax monoesters,Artemisia ammaniana,115029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia dracunculus'],4,0,6.851052284240723 6554,841,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.7127631,ISDB,UTUVIKZNQWNGIM-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",CCOC(=O)C(C)c1ccccc1,C11H14O2,,178.099379688,UTUVIKZNQWNGIM,Fatty acids,Fatty esters,Wax monoesters,Artemisia sericea,297229.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia sericea'],4,0,6.851052284240723 6555,839,-1,,,,0.5311309,ISDB,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.124523639678955 6556,839,-1,,,,0.5311309,ISDB,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.124523639678955 6557,838,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,IKJHTJHAKMULPY-VQTJNVASSA-N,"InChI=1S/C20H24O8/c1-26-17-10-13(3-5-15(17)24)20(25)19(11-22)28-16-6-4-12(9-18(16)27-2)14(23)7-8-21/h3-6,9-10,19-22,24-25H,7-8,11H2,1-2H3/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(C(=O)CCO)cc2OC)ccc1O,C20H24O8,pos_2MFe,392.147117728,IKJHTJHAKMULPY,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 6558,835,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ammonium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6559,834,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NKISQZKBGVJCKA-URWSZGRFSA-N,"InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC,C17H20O9,pos_1_1proton,368.11073222,NKISQZKBGVJCKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6560,834,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_1_1proton1methanol,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6561,834,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_1_1proton1methanol,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6562,833,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.25460416,ISDB,RJLAJQDKXWWUNG-UHFFFAOYSA-N,"InChI=1S/C13H18O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-5,10,13-14H,6-7H2,1-3H3",Cc1ccc(C)c2c1CCC(C)C2O,C13H18O,,190.135765196,RJLAJQDKXWWUNG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,6.5184166431427 6563,832,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.4769674,ISDB,DZLOUWYGNATKKZ-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)",CCOc1ccc(C=CC(=O)O)cc1,C11H12O3,,192.078644244,DZLOUWYGNATKKZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Cnidoscolus texanus,3914603.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Manihoteae'],['Cnidoscolus'],['Cnidoscolus texanus'],4,1,6.407869577407837 6564,829,15,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.70858544,ISDB,SDJMNNDDHQWWJH-UXCAXZQLSA-N,"InChI=1S/C18H26O3/c1-16-6-5-14(20)8-12(16)4-7-17-9-13(2-3-15(16)17)18(21,10-17)11-19/h5-6,12-13,15,19,21H,2-4,7-11H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1",C[C@@]12C=CC(=O)C[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3,C18H26O3,,290.188194692,SDJMNNDDHQWWJH,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Diplospora dubia,729058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Coffeeae'],['Diplospora'],['Diplospora dubia'],4,0,6.834341764450073 6565,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,ZUUFLXSNVWQOJW-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-17H,2-11H2,1H3,(H,19,20)",CCCCCCCCCCCC=CC=CC=CC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,ZUUFLXSNVWQOJW,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6566,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-PDBXOOCHSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6567,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 6568,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6569,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6570,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6571,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 6572,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6573,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 6574,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 6575,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6576,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6577,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6578,828,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,7.5 6579,822,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97682166,ISDB,SVJLJQBGUITFLI-UHFFFAOYSA-N,"InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3",CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C27H53NO4,,455.397459176,SVJLJQBGUITFLI,Fatty acids,Fatty esters,Fatty acyl carnitines,Bos taurus,490099.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Artiodactyla'],['Bovidae'],['Unknown'],['Bos'],['Bos taurus'],2,3,7.407286643981934 6580,821,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6581,821,-1,,,,0.0,MS1_match,XTKVNQKOTKPCKM-UHFFFAOYSA-N,"InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)",COC(=O)CNC(=O)c1ccccc1,C10H11NO3,pos_1_1sodium,193.073893212,XTKVNQKOTKPCKM,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6582,821,-1,,,,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6583,821,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 6584,821,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6585,821,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6586,821,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6587,821,-1,,,,0.0,MS1_match,LXJXRIRHZLFYRP-VKHMYHEASA-N,"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1",O=C[C@H](O)COP(=O)(O)O,C3H7O6P,pos_1_1proton1ethylamine,169.998024574,LXJXRIRHZLFYRP,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6588,821,-1,,,,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6589,821,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6590,821,-1,,,,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6591,821,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6592,821,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 6593,821,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6594,821,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6595,821,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6596,821,-1,,,,0.0,MS1_match,GJXWDTUCERCKIX-UHFFFAOYSA-N,"InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)",O=CN(O)CCCP(=O)(O)O,C4H10NO5P,pos_1_1proton1methanol,183.02965905,GJXWDTUCERCKIX,Amino acids and Peptides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6597,820,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1ethylamine,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6598,820,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1ethylamine,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6599,820,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1ethylamine,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6600,820,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1ethylamine,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6601,814,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton1ammonium,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 6602,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6603,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1ammonium,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6604,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1ammonium,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 6605,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1ammonium,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6606,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,JBYXPOFIGCOSSB-XBLVEGMJSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+",CCCCCC/C=C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,JBYXPOFIGCOSSB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6607,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ADHNUPOJJCKWRT-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)",CCCCCCCCCCCCCC=CC=CC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,ADHNUPOJJCKWRT,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6608,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 6609,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6610,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,7.5 6611,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 6612,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 6613,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 6614,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6615,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6616,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 6617,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 6618,808,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6619,807,-1,,,,0.0,MS1_match,SXFSQZDSUWACKX-UHFFFAOYSA-N,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",CSCCC(=O)C(=O)O,C5H8O3S,pos_1_1proton1methanol,148.019415116,SXFSQZDSUWACKX,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6620,806,-1,,,,0.65451086,ISDB,UQTDTFGCPOVWBK-CSXWMVMESA-N,"InChI=1S/C22H30O3/c1-18(2)15-12-16(23)20(4)14(19(15,3)10-7-17(24)25-18)6-11-21-8-5-9-22(20,21)13-21/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3/t14-,15+,19-,20+,21-,22-/m1/s1",CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]45CCC[C@@]4(C5)[C@]3(C)C(=O)C[C@@H]12,C22H30O3,,342.21949482,UQTDTFGCPOVWBK,Terpenoids,Triterpenoids,Cycloapotirucallane triterpenoids,Simarouba amara,452697.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Simaroubaceae'],['Unknown'],['Simarouba'],['Simarouba amara'],4,0,6.618043422698975 6621,804,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.32150704,ISDB,LBRCSWZZLJVBKB-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h2-7,12H,1H3/b3-2+",COc1ccc(/C=C/C=O)cc1O,C10H10O3,,178.06299418,LBRCSWZZLJVBKB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Tarenna attenuata,3878828.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Pavetteae'],['Tarenna'],['Tarenna attenuata'],4,1,5.786028146743774 6622,804,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.32150704,ISDB,LBRCSWZZLJVBKB-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h2-7,12H,1H3/b3-2+",COc1ccc(/C=C/C=O)cc1O,C10H10O3,,178.06299418,LBRCSWZZLJVBKB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Tamarix senegalensis,6040290.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Tamaricaceae'],['Unknown'],['Tamarix'],['Tamarix senegalensis'],4,1,5.786028146743774 6623,804,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.32150704,ISDB,LBRCSWZZLJVBKB-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h2-7,12H,1H3/b3-2+",COc1ccc(/C=C/C=O)cc1O,C10H10O3,,178.06299418,LBRCSWZZLJVBKB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Tamarix nilotica,142304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Tamaricaceae'],['Unknown'],['Tamarix'],['Tamarix nilotica'],4,1,5.786028146743774 6624,804,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.32150704,ISDB,LBRCSWZZLJVBKB-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h2-7,12H,1H3/b3-2+",COc1ccc(/C=C/C=O)cc1O,C10H10O3,,178.06299418,LBRCSWZZLJVBKB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Flemingia paniculata,3922035.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Flemingia'],['Flemingia paniculata'],4,1,5.786028146743774 6625,803,244,Fatty acids,Steroids,Estrane steroids,0.40456343,ISDB,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.118253707885742 6626,802,-1,,,,0.0,MS1_match,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O10P,pos_1_1proton1isopropanol,276.024633246,BIRSGZKFKXLSJQ,Carbohydrates,Saccharides,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6627,801,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAOWNCQODCNURD-UHFFFAOYSA-N,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",O=S(=O)(O)O,H2O4S,pos_1_1proton1ethylamine,97.967379544,QAOWNCQODCNURD,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 6628,800,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8099427,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.739770889282227 6629,800,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8099427,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.739770889282227 6630,799,-1,,,,0.0,MS1_match,UALGHTIGMLJXKF-KRWDZBQOSA-N,"InChI=1S/C12H26N2OS2/c1-17(15)11-9-7-5-3-2-4-6-8-10-14-12(13)16/h2-11H2,1H3,(H3,13,14,16)/t17-/m0/s1",C[S@+]([O-])CCCCCCCCCCNC(=N)S,C12H26N2OS2,pos_1_1proton1methanol,278.148655452,UALGHTIGMLJXKF,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0 6631,797,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1sodium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6632,794,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 6633,794,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,2,7.0 6634,794,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 6635,794,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,2,7.0 6636,794,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ethylamine,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 6637,794,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 6638,794,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 6639,794,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0 6640,793,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,TWAIOPPFLZEXCO-UHFFFAOYSA-N,"InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",CSCCCCCC(=O)C(=O)O,C8H14O3S,pos_2MH,190.066365308,TWAIOPPFLZEXCO,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6641,791,114,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1acetonitrile,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6642,790,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5426016,ISDB,BKSKLPMHTCDKMA-YYIAUSFCSA-N,"InChI=1S/C17H33NO/c1-3-5-6-8-16-14(4-2)13-15(10-12-19)17-9-7-11-18(16)17/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1",CCCCC[C@@H]1[C@H](CC)C[C@H](CCO)[C@H]2CCCN12,C17H33NO,,267.256214676,BKSKLPMHTCDKMA,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Oophaga pumilio,891119.0,['Eukaryota'],['Metazoa'],['Chordata'],['Amphibia'],['Anura'],['Dendrobatidae'],['Unknown'],['Oophaga'],['Oophaga pumilio'],2,0,4.170406341552734 6643,789,113,Alkaloids,Fatty acyls,Hydrocarbons,0.38656107,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.546244263648987 6644,789,113,Alkaloids,Fatty acyls,Hydrocarbons,0.38656107,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.546244263648987 6645,786,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.58619374,ISDB,RJLAJQDKXWWUNG-UHFFFAOYSA-N,"InChI=1S/C13H18O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-5,10,13-14H,6-7H2,1-3H3",Cc1ccc(C)c2c1CCC(C)C2O,C13H18O,,190.135765196,RJLAJQDKXWWUNG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,7.844774961471558 6646,785,52,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton1ammonium,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6647,782,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FVMVDYHTVNKQIF-UHFFFAOYSA-N,"InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3",COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O,C20H20O8,pos_2_2proton,388.1158176,FVMVDYHTVNKQIF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6648,782,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton1methanol,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6649,780,-1,,,,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_2MHCH3CN,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6650,775,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7627145,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.55085802078247 6651,775,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7627145,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.55085802078247 6652,775,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7627145,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.55085802078247 6653,773,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,9.142444610595703 6654,773,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,9.142444610595703 6655,773,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,9.142444610595703 6656,773,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.142444610595703 6657,773,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,2,9.142444610595703 6658,772,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.2440736,ISDB,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.4762943983078 6659,771,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.79214823,ISDB,BOWVQLFMWHZBEF-KTKRTIGZSA-N,"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,C20H39NO2,,325.298079488,BOWVQLFMWHZBEF,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,1,7.668592929840088 6660,771,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.79214823,ISDB,BOWVQLFMWHZBEF-KTKRTIGZSA-N,"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,C20H39NO2,,325.298079488,BOWVQLFMWHZBEF,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,1,7.668592929840088 6661,769,-1,,,,0.0,MS1_match,DZTHIGRZJZPRDV-UHFFFAOYSA-N,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)",CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,C13H14N2O3,pos_1_1proton1ethylamine,246.100442308,DZTHIGRZJZPRDV,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6662,763,416,Amino acids and Peptides,Small peptides,Aminoacids,0.31224304,ISDB,NSGOABPZARPCFM-YUPRTTJUSA-N,"InChI=1S/C7H14N2O4S/c1-3(5(9)7(12)13)14-2-4(8)6(10)11/h3-5H,2,8-9H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-/m0/s1",C[C@H](SC[C@H](N)C(=O)O)[C@H](N)C(=O)O,C7H14N2O4S,,222.067427928,NSGOABPZARPCFM,Amino acids and Peptides,Small peptides,Aminoacids,Clavulinopsis helvola,508973.0,['Eukaryota'],['Fungi'],['Basidiomycota'],['Agaricomycetes'],['Agaricales'],['Clavariaceae'],['Unknown'],['Clavulinopsis'],['Clavulinopsis helvola'],1,3,3.748972177505493 6663,759,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.84328353,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.873134136199951 6664,758,158,Amino acids and Peptides,Small peptides,Oxo fatty acids,0.0,MS1_match,IEZWLIJBCDCGEU-UHFFFAOYSA-N,"InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)",CSCCCCCCCCC(=O)C(=O)O,C11H20O3S,pos_1_1proton1ammonium,232.1133155,IEZWLIJBCDCGEU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6665,758,158,Amino acids and Peptides,Small peptides,Oxo fatty acids,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_1_1proton1ethylamine,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6666,756,-1,,,,0.0,MS1_match,NJMGRJLQRLFQQX-HYXAFXHYSA-N,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",CC(C)/C(=C/C(=O)O)C(=O)O,C7H10O4,pos_1_1sodium1acetonitrile,158.0579088,NJMGRJLQRLFQQX,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6667,752,179,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,UDMBCSSLTHHNCD-KQYNXXCUSA-N,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,C10H14N5O7P,pos_1_1proton,347.0630844179999,UDMBCSSLTHHNCD,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6668,752,179,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,UDMBCSSLTHHNCD-KQYNXXCUSA-N,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,C10H14N5O7P,pos_1_1proton,347.0630844179999,UDMBCSSLTHHNCD,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6669,751,-1,,,,0.5717391,ISDB,PAUIQDPAEDELMC-CKBMHYDUSA-N,"InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10-,20-13+,21-11+/t23-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(/C)C=O)C(C)(C)C[C@H](O)C1,C25H34O2,,366.255880328,PAUIQDPAEDELMC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,6.286956310272217 6670,750,-1,,,,0.0,MS1_match,NZTHZDNDYACBSX-FJNWEKAQSA-N,"InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1",COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C25H32O9,pos_1_1sodium,476.204632604,NZTHZDNDYACBSX,Terpenoids,Steroids,Estrane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6671,749,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.721866,ISDB,JYYFMIOPGOFNPK-AGRJPVHOSA-N,"InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,C20H34O2,,306.255880328,JYYFMIOPGOFNPK,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.387464046478271 6672,748,545,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,WLOKFRZXOVZGIN-QMMMGPOBSA-N,"InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1",CSCCC[C@](O)(CC(=O)O)C(=O)O,C8H14O5S,pos_2MH,222.056194548,WLOKFRZXOVZGIN,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6673,747,-1,,,,0.0,MS1_match,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1potassium,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6674,747,-1,,,,0.0,MS1_match,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1potassium,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 6675,746,-1,,,,0.0,MS1_match,LVHBHZANLOWSRM-UHFFFAOYSA-N,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",C=C(CC(=O)O)C(=O)O,C5H6O4,pos_1_1proton,130.026608672,LVHBHZANLOWSRM,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6676,746,-1,,,,0.0,MS1_match,HNEGQIOMVPPMNR-NSCUHMNNSA-N,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",C/C(=C\C(=O)O)C(=O)O,C5H6O4,pos_1_1proton,130.026608672,HNEGQIOMVPPMNR,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6677,745,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,DAMHTSCQIZTQEP-MNYNHIKTSA-N,"InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40-,41+,42+,43+,45-,46+,47-,48+/m1/s1",C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C,C48H78O2,pos_1_minus1proton1calcium,686.6001817360001,DAMHTSCQIZTQEP,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6678,743,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MTCFGRXMJLQNBG-REOHCLBHSA-N,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",N[C@@H](CO)C(=O)O,C3H7NO3,pos_1_1proton1acetonitrile,105.042593084,MTCFGRXMJLQNBG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 6679,742,87,Carbohydrates,Saccharides,Monosaccharides,0.2907073,ISDB,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,8.162829160690308 6680,742,87,Carbohydrates,Saccharides,Monosaccharides,0.2907073,ISDB,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,8.162829160690308 6681,742,87,Carbohydrates,Saccharides,Monosaccharides,0.2907073,ISDB,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.162829160690308 6682,740,253,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6683,740,253,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,7.0 6684,740,253,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 6685,740,253,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6686,738,478,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,GKHCBYYBLTXYEV-UJPOAAIJSA-N,"InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1",OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,C13H18O6,pos_2_1magnesium,270.110338296,GKHCBYYBLTXYEV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 6687,737,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-LURJTMIESA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@](O)(CCO)CC(=O)O,C6H12O4,pos_2MNa,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6688,737,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(O)(CCO)CC(=O)O,C6H12O4,pos_2MNa,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6689,737,-1,,,,0.0,MS1_match,JWFRNGYBHLBCMB-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3",CC(O)C(O)C(O)CC=O,C6H12O4,pos_2MNa,148.073558864,JWFRNGYBHLBCMB,Carbohydrates,Saccharides,Monosaccharides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0 6690,736,-1,,,,0.0,MS1_match,KLTJWWZVRSXPKD-SFHVURJKSA-N,"InChI=1S/C13H28N2OS2/c1-18(16)12-10-8-6-4-2-3-5-7-9-11-15-13(14)17/h2-12H2,1H3,(H3,14,15,17)/t18-/m0/s1",C[S@+]([O-])CCCCCCCCCCCNC(=N)S,C13H28N2OS2,pos_1_1proton1isopropanol,292.164305516,KLTJWWZVRSXPKD,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0 6691,735,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ammonium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6692,735,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1acetonitrile,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6693,735,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1acetonitrile,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6694,734,-1,,,,0.0,MS1_match,BDJRBEYXGGNYIS-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",O=C(O)CCCCCCCC(=O)O,C9H16O4,pos_2MHNH3,188.104858992,BDJRBEYXGGNYIS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6695,734,-1,,,,0.0,MS1_match,BDJRBEYXGGNYIS-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",O=C(O)CCCCCCCC(=O)O,C9H16O4,pos_2MHNH3,188.104858992,BDJRBEYXGGNYIS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6696,734,-1,,,,0.0,MS1_match,TVWOTZQAXZHSLO-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)",CC(CCC(=O)O)CC(C)C(=O)O,C9H16O4,pos_2MHNH3,188.104858992,TVWOTZQAXZHSLO,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6697,732,128,Fatty acids,Fatty amides,Primary amides,0.38720998,ISDB,ZMLQVXILYPDTDA-UHFFFAOYSA-N,"InChI=1S/C15H31NO/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H2,16,17)",CC(C)CCCCCCCCCCCC(N)=O,C15H31NO,,241.240564612,ZMLQVXILYPDTDA,Fatty acids,Fatty amides,Primary amides,Bacillus pumilus,37567.0,['Bacteria'],['Unknown'],['Firmicutes'],['Bacilli'],['Bacillales'],['Bacillaceae'],['Unknown'],['Bacillus'],['Bacillus pumilus'],0,3,3.0488399267196655 6698,727,257,Terpenoids,Sesquiterpenoids,Acyclic monoterpenoids,0.56532484,ISDB,YFRYWBKXJHBSNO-GXBUMDJISA-N,"InChI=1S/C15H24O2/c1-5-15(4,17)11-7-10-13(2)8-6-9-14(3)12-16/h5,9-10,12,17H,1,6-8,11H2,2-4H3/b13-10+,14-9+/t15-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C=O,C15H24O2,,236.177630008,YFRYWBKXJHBSNO,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Arctotis aspera,701386.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Arctotideae'],['Arctotis'],['Arctotis aspera'],4,3,7.76129937171936 6699,721,51,Fatty acids,Fatty amides,N-acyl amines,0.48246914,ISDB,,,,,,,MZBGOCMCPKJJHA,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.9298765659332275 6700,718,-1,,,,0.2572269,ISDB,QSPMXWIFLDIBGD-DDSPGNMTSA-N,"InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1",CCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC,C43H79NO9,,753.575483108,QSPMXWIFLDIBGD,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Azadirachta indica,481682.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Meliaceae'],['Unknown'],['Azadirachta'],['Azadirachta indica'],4,0,5.028907656669617 6701,715,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.33473322,ISDB,YHGXYYIGHBPDMX-BUTFDPNWSA-N,"InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1",CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H52NO7P,,545.348139634,YHGXYYIGHBPDMX,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,3.8389328718185425 6702,714,-1,,,,0.8045227,ISDB,MGUTYWPZCZBAGE-JZDIRDTQSA-N,"InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,31,33,42H,6-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,C44H78NO8P,,779.546505086,MGUTYWPZCZBAGE,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,0,7.218090772628784 6703,714,-1,,,,0.8045227,ISDB,MGUTYWPZCZBAGE-JZDIRDTQSA-N,"InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,31,33,42H,6-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,C44H78NO8P,,779.546505086,MGUTYWPZCZBAGE,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,0,7.218090772628784 6704,713,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1dmso,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6705,709,256,Amino acids and Peptides,Fatty Acids and Conjugates,Hydroxy fatty acids,0.45472956,ISDB,FBFJELLIZHWAOM-UHFFFAOYSA-N,"InChI=1S/C9H21NS/c1-11-9-7-5-3-2-4-6-8-10/h2-10H2,1H3",CSCCCCCCCCN,C9H21NS,,175.139470672,FBFJELLIZHWAOM,Amino acids and Peptides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.318918228149414 6706,707,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ONIBWKKTOPOVIA-BYPYZUCNSA-N,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",O=C(O)[C@@H]1CCCN1,C5H9NO2,pos_1_1proton1ammonium,115.063328528,ONIBWKKTOPOVIA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 6707,705,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,WQEPLUUGTLDZJY-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,C15H30O2,pos_2_2sodium,242.2245802,WQEPLUUGTLDZJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 6708,705,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,WQEPLUUGTLDZJY-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,C15H30O2,pos_2_2sodium,242.2245802,WQEPLUUGTLDZJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6709,705,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2_2sodium,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6710,705,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2_2sodium,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6711,705,104,Alkaloids,Small peptides,Apocarotenoids (β-),0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2_2sodium,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 6712,703,146,Alkaloids,Tyrosine alkaloids,Hydrocarbons,0.0,MS1_match,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,pos_2MNa,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 6713,701,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-UHFFFAOYSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CSCCC(N)C(=O)O,C5H11NO2S,pos_1_1proton1isopropanol,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6714,701,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,pos_1_1proton1isopropanol,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6715,701,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,pos_1_1proton1isopropanol,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6716,701,-1,,,,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 6717,701,-1,,,,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6718,701,-1,,,,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6719,701,-1,,,,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6720,701,-1,,,,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6721,701,-1,,,,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 6722,701,-1,,,,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6723,701,-1,,,,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6724,701,-1,,,,0.0,MS1_match,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",CCCC[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,LRQKBLKVPFOOQJ,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6725,701,-1,,,,0.0,MS1_match,SLXKOJJOQWFEFD-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",NCCCCCC(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,SLXKOJJOQWFEFD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6726,701,-1,,,,0.0,MS1_match,SLXKOJJOQWFEFD-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",NCCCCCC(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,SLXKOJJOQWFEFD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6727,700,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ethylamine,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6728,700,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ethylamine,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 6729,700,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ethylamine,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 6730,700,-1,,,,0.0,MS1_match,BULCNSNGNSSTBP-UHFFFAOYSA-N,"InChI=1S/C12H23NOS2/c1-16(14)11-9-7-5-3-2-4-6-8-10-13-12-15/h2-11H2,1H3",C[S+]([O-])CCCCCCCCCCN=C=S,C12H23NOS2,pos_1_1proton1ammonium,261.122106356,BULCNSNGNSSTBP,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 6731,700,-1,,,,0.0,MS1_match,UALGHTIGMLJXKF-KRWDZBQOSA-N,"InChI=1S/C12H26N2OS2/c1-17(15)11-9-7-5-3-2-4-6-8-10-14-12(13)16/h2-11H2,1H3,(H3,13,14,16)/t17-/m0/s1",C[S@+]([O-])CCCCCCCCCCNC(=N)S,C12H26N2OS2,pos_1_1proton,278.148655452,UALGHTIGMLJXKF,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0 6732,699,-1,,,,0.0,MS1_match,QRXRWDDFTQIZAV-UHFFFAOYSA-N,"InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",C[S+]([O-])CCCCCCCCC(N)C(=O)O,C11H23NO3S,pos_1_1proton1methanol,249.139864596,QRXRWDDFTQIZAV,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6733,695,-1,,,,0.0,MS1_match,BJZQJLWLEFGCBH-RXEQDNJCSA-N,"InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3/t24-,25-,26-,29+,30+,31-,32+,33+,35+,36-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)COC(=O)c1ccccc1,C36H54O3,pos_1_1proton1isopropanol,534.407295588,BJZQJLWLEFGCBH,Terpenoids,Steroids,Stigmastane steroids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 6734,694,-1,,,,0.0,MS1_match,GOZCEKPKECLKNO-RKQHYHRCSA-N,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H18O7,pos_1_1proton2acetonitrile,298.105252916,GOZCEKPKECLKNO,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6735,694,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_1_1proton1ethylamine,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 6736,692,122,Polyketides,Cyclic polyketides,Furans,0.0,MS1_match,YVBAUDVGOFCUSG-UHFFFAOYSA-N,"InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3",CCCCCc1ccco1,C9H14O,pos_2MH,138.104465068,YVBAUDVGOFCUSG,Polyketides,Cyclic polyketides,Furans,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 6737,688,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_2_2sodium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6738,688,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_2_2sodium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6739,688,-1,,,,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_2_2sodium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6740,688,-1,,,,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_2_2sodium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6741,687,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JZDHUJAFXGNDSB-WHFBIAKZSA-N,"InChI=1S/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1",C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C8H14N2O5,pos_2MK,218.090271548,JZDHUJAFXGNDSB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6742,686,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.66624355,ISDB,NRBKZOKUPJQKRF-UHFFFAOYSA-N,"InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23-2/h3-17H2,1-2H3,(H,20,21)",CCCCCCCCCCCCCCCC(=O)NCC(=O)OC,C19H37NO3,,327.277344044,NRBKZOKUPJQKRF,Fatty acids,Fatty amides,N-acyl amines,Loktanella,154832.0,['Bacteria'],['Unknown'],['Proteobacteria'],['Alphaproteobacteria'],['Rhodobacterales'],['Rhodobacteraceae'],['Unknown'],['Loktanella'],['Unknown'],0,1,3.1649742126464844 6743,685,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6744,685,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6745,685,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6746,685,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6747,685,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6748,685,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6749,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6750,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6751,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6752,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6753,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6754,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 6755,683,423,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton1ammonium,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0 6756,681,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ethylamine,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6757,681,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ethylamine,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6758,680,-1,,,,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6759,680,-1,,,,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6760,680,-1,,,,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6761,680,-1,,,,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6762,680,-1,,,,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6763,680,-1,,,,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6764,680,-1,,,,0.0,MS1_match,YDRPJJOHGMOAKP-OJJROGHBSA-N,"InChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)/t11-,12+,13-,15-,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,YDRPJJOHGMOAKP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6765,680,-1,,,,0.0,MS1_match,YDRPJJOHGMOAKP-OJJROGHBSA-N,"InChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)/t11-,12+,13-,15-,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,YDRPJJOHGMOAKP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6766,677,-1,,,,0.34846288,ISDB,NDFADWAPDOEPLB-YQQAZPJKSA-N,"InChI=1S/C19H28O/c1-13(2)6-5-7-14(3)17-10-8-15(4)19-12-16(20)9-11-18(17)19/h6,9,11-12,14-15,17,20H,5,7-8,10H2,1-4H3/t14-,15-,17+/m0/s1",CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2cc(O)ccc21,C19H28O,,272.214015516,NDFADWAPDOEPLB,Terpenoids,Diterpenoids,Serrulatane and Biflorane diterpenoids,Antillogorgia elisabethae,1079564.0,['Eukaryota'],['Metazoa'],['Cnidaria'],['Anthozoa'],['Alcyonacea'],['Gorgoniidae'],['Unknown'],['Antillogorgia'],['Antillogorgia elisabethae'],1,0,2.3938515186309814 6767,676,307,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_1_1proton1ammonium,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 6768,674,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.2830554,ISDB,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.632221579551697 6769,673,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.48445112,ISDB,GWLGWWOKIBLQJF-UAVVEKLXSA-N,"InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16+,18+/m0/s1",C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C)=O,C18H28O,,260.214015516,GWLGWWOKIBLQJF,Terpenoids,Diterpenoids,Norlabdane diterpenoids,Etlingera elatior,539421.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Etlingera'],['Etlingera elatior'],4,2,6.937804460525513 6770,673,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.48445112,ISDB,GWLGWWOKIBLQJF-YGUYEABBSA-N,"InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16-,18+/m0/s1",C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C)=O,C18H28O,,260.214015516,GWLGWWOKIBLQJF,Terpenoids,Diterpenoids,Norlabdane diterpenoids,Curcuma heyneana,615606.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Curcuma'],['Curcuma heyneana'],4,2,6.937804460525513 6771,673,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.48445112,ISDB,GWLGWWOKIBLQJF-UAVVEKLXSA-N,"InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16+,18+/m0/s1",C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C)=O,C18H28O,,260.214015516,GWLGWWOKIBLQJF,Terpenoids,Diterpenoids,Norlabdane diterpenoids,Curcuma mangga,978784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Curcuma'],['Curcuma mangga'],4,2,6.937804460525513 6772,673,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.48445112,ISDB,GWLGWWOKIBLQJF-YGUYEABBSA-N,"InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16-,18+/m0/s1",C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C)=O,C18H28O,,260.214015516,GWLGWWOKIBLQJF,Terpenoids,Diterpenoids,Norlabdane diterpenoids,Alpinia formosana,718447.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Alpinia'],['Alpinia formosana'],4,2,6.937804460525513 6773,673,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.48445112,ISDB,GWLGWWOKIBLQJF-UAVVEKLXSA-N,"InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16+,18+/m0/s1",C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C)=O,C18H28O,,260.214015516,GWLGWWOKIBLQJF,Terpenoids,Diterpenoids,Norlabdane diterpenoids,Alpinia zerumbet,55230.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Alpinia'],['Alpinia zerumbet'],4,2,6.937804460525513 6774,672,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.4960485,ISDB,GTZCVFVGUGFEME-UHFFFAOYSA-N,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)",O=C(O)C=C(CC(=O)O)C(=O)O,C6H6O6,,174.016437912,GTZCVFVGUGFEME,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.484194040298462 6775,669,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 6776,669,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6777,669,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6778,666,-1,,,,0.0,MS1_match,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,pos_2MNa,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6779,664,-1,,,,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1sodium,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0 6780,660,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6781,660,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 6782,660,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6783,658,397,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,CJNLSQRTIXIHGW-BNYRCUELSA-N,"InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1",CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C27H46O6,pos_1_1proton1ethylamine,466.329439192,CJNLSQRTIXIHGW,Terpenoids,Steroids,Ergostane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0 6784,658,397,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,CJNLSQRTIXIHGW-BNYRCUELSA-N,"InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1",CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C27H46O6,pos_1_1proton1ethylamine,466.329439192,CJNLSQRTIXIHGW,Terpenoids,Steroids,Ergostane steroids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0 6785,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-LFHLZQBKSA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.1004445079999,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6786,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 6787,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 6788,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-LFHLZQBKSA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.1004445079999,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6789,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 6790,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0 6791,656,76,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.61170065,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.946802616119385 6792,655,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,YRKLGWOHYXIKSF-UHFFFAOYSA-N,"InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)",O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H16N2O5,pos_2MH,304.105921612,YRKLGWOHYXIKSF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6793,654,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 6794,654,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 6795,654,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0 6796,654,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0 6797,653,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Gmelina asiatica,3883027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Gmelina'],['Gmelina asiatica'],4,1,7.255052089691162 6798,653,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Piper philippinum,290828.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nudibaccatum'],4,1,7.255052089691162 6799,653,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-YVMONPNESA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5-",COC(=O)/C=C\c1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Haplophyllum latifolium,762596.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Haplophyllum'],['Haplophyllum latifolium'],4,1,7.255052089691162 6800,653,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Scrophularia buergeriana,764427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Scrophulariaceae'],['Scrophularieae'],['Scrophularia'],['Scrophularia buergeriana'],4,1,7.255052089691162 6801,653,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sideritis infernalis,218370.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Stachydeae'],['Sideritis'],['Sideritis infernalis'],4,1,7.255052089691162 6802,653,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Philotheca obovalis,6126545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Philotheca'],['Philotheca obovalis'],4,1,7.255052089691162 6803,652,347,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1isopropanol,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6804,652,347,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1isopropanol,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6805,651,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 6806,651,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 6807,651,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6808,651,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ammonium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 6809,651,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 6810,651,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 6811,651,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 6812,651,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ammonium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 6813,650,-1,,,,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_2MHNH3,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6814,650,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-LURJTMIESA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@](O)(CCO)CC(=O)O,C6H12O4,pos_2MHCH3CN,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6815,650,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(O)(CCO)CC(=O)O,C6H12O4,pos_2MHCH3CN,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6816,650,-1,,,,0.0,MS1_match,JWFRNGYBHLBCMB-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3",CC(O)C(O)C(O)CC=O,C6H12O4,pos_2MHCH3CN,148.073558864,JWFRNGYBHLBCMB,Carbohydrates,Saccharides,Monosaccharides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0 6817,649,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,3,7.5 6818,649,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 6819,649,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,3,7.5 6820,649,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 6821,648,-1,,,,0.21176049,ISDB,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.847041964530945 6822,648,-1,,,,0.21176049,ISDB,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.847041964530945 6823,648,-1,,,,0.21176049,ISDB,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.847041964530945 6824,647,-1,,,,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1dmso,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6825,647,-1,,,,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1dmso,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 6826,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 6827,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 6828,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 6829,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 6830,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 6831,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 6832,647,-1,,,,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6833,644,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,RSTKLPZEZYGQPY-UHFFFAOYSA-N,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",O=C(O)C(=O)Cc1c[nH]c2ccccc12,C11H9NO3,pos_1_1proton1acetonitrile,203.058243148,RSTKLPZEZYGQPY,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6834,643,4,Amino acids and Peptides,Small peptides,Aminoacids,0.4717553,ISDB,QRXRWDDFTQIZAV-UHFFFAOYSA-N,"InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",C[S+]([O-])CCCCCCCCC(N)C(=O)O,C11H23NO3S,,249.139864596,QRXRWDDFTQIZAV,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.38702118396759 6835,642,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 6836,642,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,1,6.5 6837,642,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5 6838,641,-1,,,,0.0,MS1_match,YVOCTABTPCVYNG-UHFFFAOYSA-N,"InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)",C=C(CCCCCC(=O)O)C(=C)CC(=O)O,C12H18O4,pos_1_1proton1ethylamine,226.120509056,YVOCTABTPCVYNG,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6839,641,-1,,,,0.0,MS1_match,RZGFUGXQKMEMOO-BSANDHCLSA-N,"InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1",O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,C12H18O4,pos_1_1proton1ethylamine,226.120509056,RZGFUGXQKMEMOO,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6840,637,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.72565126,ISDB,,,,,,,YYQVCMMXPIJVHY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.9026050567626953 6841,634,55,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.5391573,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,0,3.1566290855407715 6842,634,55,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.5391573,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,0,3.1566290855407715 6843,634,55,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.5391573,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,0,3.1566290855407715 6844,633,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.5491834,ISDB,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.696733713150024 6845,627,-1,,,,0.0,MS1_match,FKUYMLZIRPABFK-UHFFFAOYSA-N,"InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O,C53H80O2,pos_2MCa,748.6158318,FKUYMLZIRPABFK,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6846,626,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 6847,626,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6848,621,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7560208,ISDB,SNIUTNKNNXNVFA-UHFFFAOYSA-N,"InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H2,21,22)",CCCCCCCCCCCCCCCC=CC=CC(N)=O,C20H37NO,,307.287514804,SNIUTNKNNXNVFA,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,4.024083137512207 6849,619,298,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.61933166,ISDB,SAHCQBPGXQFTRA-UHFFFAOYSA-N,"InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)",CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,C27H49O12P,,596.2961636379998,SAHCQBPGXQFTRA,Fatty acids,Glycerophospholipids,Glycerophosphoinositols,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,0,6.4773266315460205 6850,618,-1,,,,0.0,MS1_match,JVGVDSSUAVXRDY-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)",O=C(O)C(O)Cc1ccc(O)cc1,C9H10O4,pos_2MNa,182.0579088,JVGVDSSUAVXRDY,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6851,618,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6852,618,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6853,618,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 6854,618,-1,,,,0.0,MS1_match,DZAUWHJDUNRCTF-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",O=C(O)CCc1ccc(O)c(O)c1,C9H10O4,pos_2MNa,182.0579088,DZAUWHJDUNRCTF,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6855,618,-1,,,,0.0,MS1_match,MSLZLPCCEAMFSH-DUXPYHPUSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,6,10-11H,5H2,(H,12,13)/b4-2+",O=C(O)/C=C/C1C=CC(O)=C(O)C1,C9H10O4,pos_2MNa,182.0579088,MSLZLPCCEAMFSH,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6856,618,-1,,,,0.0,MS1_match,QNMANLUEFQNQCX-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3",COc1cc(C(=O)CO)ccc1O,C9H10O4,pos_2MNa,182.0579088,QNMANLUEFQNQCX,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6857,618,-1,,,,0.0,MS1_match,UDFDXTXZIMXARD-IRXDYDNUSA-N,"InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1",COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)O)cc2OC)ccc1O,C18H20O8,pos_1_1sodium,364.1158175999999,UDFDXTXZIMXARD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 6858,617,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.7669663,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,3,8.567865133285522 6859,615,-1,,,,0.0,MS1_match,WPIJGCCJUFCJAE-UHFFFAOYSA-N,"InChI=1S/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3",COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C29H34O17,pos_1_1proton1acetonitrile,654.179599628,WPIJGCCJUFCJAE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 6860,613,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FVMVDYHTVNKQIF-UHFFFAOYSA-N,"InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3",COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O,C20H20O8,pos_2_2proton,388.1158176,FVMVDYHTVNKQIF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6861,613,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton1methanol,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6862,610,67,Alkaloids,Peptide alkaloids,,0.41941226,ISDB,,,,,,,HKMMMLADZGAKQD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.6776490211486816 6863,609,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6864,609,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6865,609,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6866,609,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6867,609,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1potassium,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6868,609,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1potassium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 6869,609,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1potassium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 6870,607,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 6871,607,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6872,607,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6873,607,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1acetonitrile,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 6874,606,-1,,,,0.3481852,ISDB,QSFROPSPQWQTKU-UHFFFAOYSA-N,"InChI=1S/C11H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2",C=CCCCCCCCCC[N+](=O)[O-],C11H21NO2,,199.157228912,QSFROPSPQWQTKU,,,,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,0,2.392740845680237 6875,605,215,,,,0.47905928,ISDB,ZBHBGEFUKBOWPQ-UHFFFAOYSA-N,"InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3",CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,C29H48O4,,460.355260016,ZBHBGEFUKBOWPQ,,,,Spiraea formosana,258075.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Spiraeeae'],['Spiraea'],['Spiraea formosana'],4,0,5.916237115859985 6876,605,215,,,,0.47905928,ISDB,ZBHBGEFUKBOWPQ-UHFFFAOYSA-N,"InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3",CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,C29H48O4,,460.355260016,ZBHBGEFUKBOWPQ,,,,Pavetta owariensis,7626926.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Pavetteae'],['Pavetta'],['Pavetta owariensis'],4,0,5.916237115859985 6877,604,395,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,HASDUOHKNMHNJA-GDLVSTOPSA-N,"InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O,C12H17NO8,pos_1_1proton2acetonitrile,303.095416504,HASDUOHKNMHNJA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6878,603,-1,,,,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6879,603,-1,,,,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6880,602,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.314402,ISDB,ZSFBNUBMKXAEFD-QEHWCHDUSA-N,"InChI=1S/C10H17NO2/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H2,11,12)/b8-6+/t10-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)C(N)=O,C10H17NO2,,183.125928784,ZSFBNUBMKXAEFD,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Senegalia pennata,3918372.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Acacieae'],['Senegalia'],['Senegalia pennata'],4,2,6.25760805606842 6881,602,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.314402,ISDB,ZSFBNUBMKXAEFD-QEHWCHDUSA-N,"InChI=1S/C10H17NO2/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H2,11,12)/b8-6+/t10-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)C(N)=O,C10H17NO2,,183.125928784,ZSFBNUBMKXAEFD,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Elelea concinna,3387469.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Coleoptera'],['Cerambycidae'],['Unknown'],['Elelea'],['Elelea concinna'],4,2,6.25760805606842 6882,599,-1,,,,0.0,MS1_match,MKYPKZSGLSOGLL-LURJTMIESA-N,"InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1",N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O,C9H16N2O5,pos_1_1proton1isopropanol,232.105921612,MKYPKZSGLSOGLL,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 6883,597,49,Alkaloids,Lysine alkaloids,Dicarboxylic acids,0.0,MS1_match,OIJXLIIMXHRJJH-KNLIIKEYSA-N,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,C26H35NO4,pos_1_minus1proton1calcium,425.2566086,OIJXLIIMXHRJJH,Alkaloids,Tyrosine alkaloids,Isoquinoline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 6884,595,-1,,,,0.0,MS1_match,DSICDHLNSPFCNC-IDXASDNGSA-N,"InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-53,55-57,60-67H,19-21H2/t34-,35+,36+,39+,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51+/m0/s1",O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3C=C2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@@H]2O)C=C1,C51H52O25,pos_3_2proton1sodium,1064.279767164,DSICDHLNSPFCNC,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6885,595,-1,,,,0.0,MS1_match,DSICDHLNSPFCNC-IDXASDNGSA-N,"InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-53,55-57,60-67H,19-21H2/t34-,35+,36+,39+,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51+/m0/s1",O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3C=C2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@@H]2O)C=C1,C51H52O25,pos_3_2proton1sodium,1064.279767164,DSICDHLNSPFCNC,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6886,595,-1,,,,0.0,MS1_match,NWXCYTLRPXQKOZ-GFCCVEGCSA-N,"InChI=1S/C12H12N2O2S2/c1-16-14-9-6-4-3-5-8(9)10(15)12(14)7-13-11(17-2)18-12/h3-6H,7H2,1-2H3/t12-/m1/s1",CON1c2ccccc2C(=O)[C@]12CN=C(SC)S2,C12H12N2O2S2,pos_1_1proton2acetonitrile,280.034019624,NWXCYTLRPXQKOZ,Alkaloids,,,Erucastrum gallicum,1093681.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucastrum'],['Erucastrum gallicum'],6,0,6.0 6887,595,-1,,,,0.0,MS1_match,IVCVQRJWYKCARE-GOSISDBHSA-N,"InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3/t18-/m1/s1",COn1c2c(c3ccccc31)CN=C([S@@+](C)[O-])S2,C12H12N2O2S2,pos_1_1proton2acetonitrile,280.034019624,IVCVQRJWYKCARE,Alkaloids,Tryptophan alkaloids,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 6888,593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 6889,593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 6890,593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 6891,593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,6.5 6892,593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-GJZGRUSLSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5 6893,593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 6894,593,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5 6895,591,-1,,,,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6896,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6897,591,-1,,,,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1proton1methanol,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6898,591,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 6899,591,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6900,591,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6901,591,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6902,591,-1,,,,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1proton1methanol,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6903,591,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1proton1methanol,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6904,591,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1proton1methanol,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6905,591,-1,,,,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6906,591,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6907,591,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 6908,591,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6909,591,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1proton1methanol,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6910,591,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1proton1methanol,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6911,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 6912,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6913,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6914,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6915,591,-1,,,,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6916,591,-1,,,,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6917,591,-1,,,,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 6918,591,-1,,,,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6919,591,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6920,591,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6921,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6922,591,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6923,591,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6924,591,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6925,591,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6926,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6927,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6928,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6929,591,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 6930,591,-1,,,,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2_1magnesium,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6931,588,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 6932,588,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 6933,588,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6934,588,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6935,588,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 6936,588,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 6937,588,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 6938,588,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 6939,585,120,Alkaloids,Naphthalenes,Naphthalenones,0.36961722,ISDB,IZOVOLIVYUHJAA-RNSXUZJQSA-N,"InChI=1S/C12H14N2O5/c15-9-2-1-6(4-13-9)8-5-14-11(12(18)19)7(8)3-10(16)17/h1-2,4,7-8,11,14H,3,5H2,(H,13,15)(H,16,17)(H,18,19)/t7-,8+,11-/m0/s1",O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccc(O)nc1,C12H14N2O5,,266.090271548,IZOVOLIVYUHJAA,Alkaloids,,,Paralepistopsis acromelalga,43650.0,['Eukaryota'],['Fungi'],['Basidiomycota'],['Agaricomycetes'],['Agaricales'],['Tricholomataceae'],['Unknown'],['Paralepistopsis'],['Paralepistopsis acromelalga'],1,1,2.978468894958496 6940,584,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XHHOHZPNYFQJKL-QWRGUYRKSA-N,"InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1",N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,C14H18N2O5,pos_1_1proton1isopropanol,294.121571676,XHHOHZPNYFQJKL,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 6941,584,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XHHOHZPNYFQJKL-QWRGUYRKSA-N,"InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1",N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,C14H18N2O5,pos_1_1proton1isopropanol,294.121571676,XHHOHZPNYFQJKL,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 6942,583,-1,,,,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6943,582,472,Polyketides,Phloroglucinols,"Prenylated,geranylated phloroglucinols",0.52325594,ISDB,QWERLRSZNMMVGO-UHFFFAOYSA-N,"InChI=1S/C18H24O6/c1-8(2)6-11(20)14-15(21)10-7-12(18(4,5)23)24-17(10)13(9(3)19)16(14)22/h8,12,21-23H,6-7H2,1-5H3",CC(=O)c1c(O)c(C(=O)CC(C)C)c(O)c2c1OC(C(C)(C)O)C2,C18H24O6,,336.157288488,QWERLRSZNMMVGO,Polyketides,Phloroglucinols,,Medicosma sessiliflora,5233119.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Medicosma'],['Medicosma sessiliflora'],4,2,7.093023777008057 6944,580,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.4295191,ISDB,XKBJVQHMEXMFDZ-AREMUKBSSA-N,"InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1",CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H56NO6P,,509.384525142,XKBJVQHMEXMFDZ,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Marphysa sanguinea,42379.0,['Eukaryota'],['Metazoa'],['Annelida'],['Polychaeta'],['Eunicida'],['Eunicidae'],['Unknown'],['Marphysa'],['Marphysa sanguinea'],2,3,5.2180763483047485 6945,578,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,TVXJJNJGTDWFLD-TWGQIWQCSA-N,"InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-",O/N=C\Cc1ccc(O)cc1,C8H9NO2,pos_2MH,151.063328528,TVXJJNJGTDWFLD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6946,577,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5217847,ISDB,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,8.087138891220093 6947,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6948,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6949,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6950,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 6951,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6952,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6953,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6954,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6955,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6956,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6957,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6958,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6959,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6960,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6961,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 6962,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6963,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 6964,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6965,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6966,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 6967,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6968,574,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6969,571,249,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VHOLZZKNEBBHTH-YUMQZZPRSA-N,"InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H16N4O5,pos_1_1sodium,284.112069612,VHOLZZKNEBBHTH,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 6970,569,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,OIJXLIIMXHRJJH-KNLIIKEYSA-N,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,C26H35NO4,pos_1_minus1proton1calcium,425.2566086,OIJXLIIMXHRJJH,Alkaloids,Tyrosine alkaloids,Isoquinoline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 6971,567,-1,,,,0.0,MS1_match,JVGVDSSUAVXRDY-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)",O=C(O)C(O)Cc1ccc(O)cc1,C9H10O4,pos_2MNa,182.0579088,JVGVDSSUAVXRDY,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6972,567,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 6973,567,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6974,567,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 6975,567,-1,,,,0.0,MS1_match,DZAUWHJDUNRCTF-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",O=C(O)CCc1ccc(O)c(O)c1,C9H10O4,pos_2MNa,182.0579088,DZAUWHJDUNRCTF,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6976,567,-1,,,,0.0,MS1_match,MSLZLPCCEAMFSH-DUXPYHPUSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,6,10-11H,5H2,(H,12,13)/b4-2+",O=C(O)/C=C/C1C=CC(O)=C(O)C1,C9H10O4,pos_2MNa,182.0579088,MSLZLPCCEAMFSH,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 6977,567,-1,,,,0.0,MS1_match,QNMANLUEFQNQCX-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3",COc1cc(C(=O)CO)ccc1O,C9H10O4,pos_2MNa,182.0579088,QNMANLUEFQNQCX,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 6978,567,-1,,,,0.0,MS1_match,UDFDXTXZIMXARD-IRXDYDNUSA-N,"InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1",COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)O)cc2OC)ccc1O,C18H20O8,pos_1_1sodium,364.1158175999999,UDFDXTXZIMXARD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 6979,566,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 6980,566,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6981,566,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6982,566,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 6983,566,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6984,566,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6985,563,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 6986,563,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 6987,560,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 6988,560,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 6989,560,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 6990,559,319,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_1_1proton1acetonitrile,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6991,559,319,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_1_1proton1acetonitrile,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 6992,555,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.69725513,ISDB,IUFQXXXVUIYVOZ-UJNFCWOMSA-N,"InChI=1S/C11H16O2/c1-7-4-3-5-9-8(2)6-13-11(12)10(7)9/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1",CC1=COC(=O)[C@@H]2[C@@H](C)CCC[C@@H]12,C11H16O2,,180.115029752,IUFQXXXVUIYVOZ,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Nepeta nuda,5801075.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Nepeta'],['Nepeta nuda'],4,1,7.289020538330078 6993,554,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.52267534,ISDB,LPHPRLLVGKQFEL-NWFDBUFXSA-N,"InChI=1S/C16H26/c1-6-15(5)11-9-13-16(7-2)12-8-10-14(3)4/h6,10-11,13H,1,7-9,12H2,2-5H3/b15-11+,16-13+",C=C/C(C)=C/C/C=C(\CC)CCC=C(C)C,C16H26,,218.203450832,LPHPRLLVGKQFEL,Fatty acids,Fatty acyls,Hydrocarbons,Myrmica scabrinodis,341457.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Formicidae'],['Myrmicini'],['Myrmica'],['Myrmica scabrinodis'],4,1,6.590701341629028 6994,553,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8903896,ISDB,KDZOASGQNOPSCU-ZBHICJROSA-N,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1",N=C(NCCC[C@H](N)C(=O)O)NC(CC(=O)O)C(=O)O,C10H18N4O6,,290.122634296,KDZOASGQNOPSCU,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.061558485031128 6995,553,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8903896,ISDB,KDZOASGQNOPSCU-WDSKDSINSA-N,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1",N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,C10H18N4O6,,290.122634296,KDZOASGQNOPSCU,Amino acids and Peptides,Small peptides,Aminoacids,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,3,9.061558485031128 6996,553,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8903896,ISDB,KDZOASGQNOPSCU-ZBHICJROSA-N,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1",N=C(NCCC[C@H](N)C(=O)O)NC(CC(=O)O)C(=O)O,C10H18N4O6,,290.122634296,KDZOASGQNOPSCU,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,9.061558485031128 6997,552,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 6998,552,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 6999,552,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7000,552,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 7001,552,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7002,552,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7003,551,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.7552288,ISDB,IGZIQAJJXGRAJF-TXZPEUJSSA-N,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O6,,348.157288488,IGZIQAJJXGRAJF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,9.020915269851685 7004,551,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.7552288,ISDB,IGZIQAJJXGRAJF-TXZPEUJSSA-N,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O6,,348.157288488,IGZIQAJJXGRAJF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,9.020915269851685 7005,551,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.7552288,ISDB,IGZIQAJJXGRAJF-XNXOFHCYSA-N,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11-,12-,13-,14+,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O6,,348.157288488,IGZIQAJJXGRAJF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,9.020915269851685 7006,551,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.7552288,ISDB,IGZIQAJJXGRAJF-TXZPEUJSSA-N,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O6,,348.157288488,IGZIQAJJXGRAJF,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,9.020915269851685 7007,550,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.83307165,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.832286596298218 7008,546,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7009,546,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7010,545,446,Polyketides,Miscellaneous polyketides,Miscellaneous polyketides,0.33712766,ISDB,KKGUKMACTMZKOX-VTGFLYEISA-N,"InChI=1S/C17H20O6/c1-5-10(2)16(20)23-15-6-11(3)14(19)7-13(15)17(9-22-17)8-21-12(4)18/h5-7,19H,8-9H2,1-4H3/b10-5-/t17-/m0/s1",C/C=C(/C)C(=O)Oc1cc(C)c(O)cc1[C@]1(COC(C)=O)CO1,C17H20O6,,320.12598835999995,KKGUKMACTMZKOX,Polyketides,,,Eupatorium fortunei,850294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Eupatorium'],['Eupatorium fortunei'],4,1,5.8485106229782104 7011,544,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,pos_1_1proton,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7012,543,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8866119,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,11.046447515487671 7013,543,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8866119,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.046447515487671 7014,543,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8866119,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,11.046447515487671 7015,543,234,Amino acids and Peptides,Small peptides,Aminoacids,0.8866119,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,11.046447515487671 7016,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-YIYNPQHWSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7017,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-ONEGZZNKSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7018,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-WGLWSTOQSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1",COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 7019,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-YIYNPQHWSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7020,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-ONEGZZNKSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7021,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-WGLWSTOQSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1",COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 7022,542,-1,,,,0.0,MS1_match,QPTMXJUPAZKGLJ-AARAPKBOSA-N,"InChI=1S/C20H24O7/c1-26-17-10-13(4-3-9-21)5-7-15(17)20(25,12-22)19(24)14-6-8-16(23)18(11-14)27-2/h3-8,10-11,19,21-25H,9,12H2,1-2H3/b4-3+/t19?,20-/m0/s1",COc1cc(C(O)[C@](O)(CO)c2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,QPTMXJUPAZKGLJ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7023,542,-1,,,,0.0,MS1_match,MWQRAOGWLXTMIC-AFHBHXEDSA-N,"InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,MWQRAOGWLXTMIC,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 7024,542,-1,,,,0.0,MS1_match,MWQRAOGWLXTMIC-AFHBHXEDSA-N,"InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,MWQRAOGWLXTMIC,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 7025,542,-1,,,,0.0,MS1_match,XNMLTBUWDJZKPW-UHFFFAOYSA-N,"InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3",COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2(O)CO)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,XNMLTBUWDJZKPW,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 7026,542,-1,,,,0.0,MS1_match,XNMLTBUWDJZKPW-UHFFFAOYSA-N,"InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3",COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2(O)CO)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,XNMLTBUWDJZKPW,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 7027,539,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MH,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7028,537,242,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,0.0,MS1_match,UBCUTNIGHUVICE-UHFFFAOYSA-N,"InChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3",COc1cc(C=C2CCn3c2nc2ccccc2c3=O)cc(OC)c1O,C20H18N2O4,pos_1_1proton1acetonitrile,350.126657056,UBCUTNIGHUVICE,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 7029,535,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.71894443,ISDB,YHGXYYIGHBPDMX-BUTFDPNWSA-N,"InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1",CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H52NO7P,,545.348139634,YHGXYYIGHBPDMX,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,5.375777721405029 7030,534,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7031,534,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7032,534,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7033,534,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-SXVXDFOESA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7034,534,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1proton1acetonitrile,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7035,533,-1,,,,0.64466673,ISDB,NIKHGUQULKYIGE-OTCXFQBHSA-N,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,C20H30O2,,302.2245802,NIKHGUQULKYIGE,Terpenoids,Diterpenoids,Kaurane and Phyllocladane diterpenoids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,8.578666925430298 7036,533,-1,,,,0.64466673,ISDB,NIKHGUQULKYIGE-OTCXFQBHSA-N,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,C20H30O2,,302.2245802,NIKHGUQULKYIGE,Terpenoids,Diterpenoids,Kaurane and Phyllocladane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.578666925430298 7037,530,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KVKJZZMEYYZNDI-CKMVWSRUSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15?/m1/s1",O=C(O)c1c[nH]c2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton,339.095416504,KVKJZZMEYYZNDI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7038,530,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KVKJZZMEYYZNDI-ZHZXCYKASA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1",O=C(O)c1c[nH]c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton,339.095416504,KVKJZZMEYYZNDI,,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0 7039,530,254,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VZZSVZUINKFSIE-UHFFFAOYSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2",O=C(OC1OC(CO)C(O)C(O)C1O)c1c[nH]c2cc(O)ccc12,C15H17NO8,pos_1_1proton,339.095416504,VZZSVZUINKFSIE,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7040,528,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.86653715,ISDB,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,10.966148614883423 7041,527,82,Amino acids and Peptides,Small peptides,Dipeptides,0.7823085,ISDB,XHHOHZPNYFQJKL-QWRGUYRKSA-N,"InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1",N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,C14H18N2O5,,294.121571676,XHHOHZPNYFQJKL,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.629234075546265 7042,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-BTTYYORXSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-",CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Bruguiera exaristata,867706.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Rhizophoraceae'],['Unknown'],['Bruguiera'],['Bruguiera exaristata'],4,1,5.7277902364730835 7043,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-WDNDVIMCSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Peripentadenia mearsii,1047984.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Elaeocarpaceae'],['Unknown'],['Peripentadenia'],['Peripentadenia mearsii'],4,1,5.7277902364730835 7044,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-PBWFPOADSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?",CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum pelleterianum,6100351.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum pelleterianum'],4,1,5.7277902364730835 7045,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-PBWFPOADSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?",CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum microphyllum,5750176.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum microphyllum'],4,1,5.7277902364730835 7046,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-BTTYYORXSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-",CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Crossostylis sebertii,6104492.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Rhizophoraceae'],['Unknown'],['Crossostylis'],['Crossostylis sebertii'],4,1,5.7277902364730835 7047,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-BTTYYORXSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-",CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Bruguiera sexangula,1039498.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Rhizophoraceae'],['Unknown'],['Bruguiera'],['Bruguiera sexangula'],4,1,5.7277902364730835 7048,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-PBWFPOADSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?",CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum monogynum,324562.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum monogynum'],4,1,5.7277902364730835 7049,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum hypericifolium,6100286.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum hypericifolium'],4,1,5.7277902364730835 7050,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum ellipticum,6100261.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum ellipticum'],4,1,5.7277902364730835 7051,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum novogranatense var. truxillense,7056251.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum novogranatense'],4,1,5.7277902364730835 7052,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum coca,57960.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum coca'],4,1,5.7277902364730835 7053,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum ecarinatum,5750158.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum ecarinatum'],4,1,5.7277902364730835 7054,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum cuneatum,7056242.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum cuneatum'],4,1,5.7277902364730835 7055,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum macrocarpum,6100310.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum macrocarpum'],4,1,5.7277902364730835 7056,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum dekindtii,6100252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum dekindtii'],4,1,5.7277902364730835 7057,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-WDNDVIMCSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum ulei,6100409.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum ulei'],4,1,5.7277902364730835 7058,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-WDNDVIMCSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum mamacoca,6100312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum mamacoca'],4,1,5.7277902364730835 7059,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-BTTYYORXSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-",CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum argentinum,907742.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum argentinum'],4,1,5.7277902364730835 7060,526,317,Alkaloids,Small peptides,Dipeptides,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum sideroxyloides,672510.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum sideroxyloides'],4,1,5.7277902364730835 7061,525,235,Polyketides,Aromatic polyketides,Catechols with side chains,0.43038842,ISDB,BENPXLIQKFYNHW-UHFFFAOYSA-N,"InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1,C27H46O3,,418.344695332,BENPXLIQKFYNHW,Polyketides,Aromatic polyketides,Catechols with side chains,Secale cereale,553015.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Triticeae'],['Secale'],['Secale cereale'],4,3,7.221553683280945 7062,525,235,Polyketides,Aromatic polyketides,Catechols with side chains,0.43038842,ISDB,BENPXLIQKFYNHW-UHFFFAOYSA-N,"InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1,C27H46O3,,418.344695332,BENPXLIQKFYNHW,Polyketides,Aromatic polyketides,Catechols with side chains,Triticum aestivum,31926.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Triticeae'],['Triticum'],['Triticum aestivum'],4,3,7.221553683280945 7063,524,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 7064,524,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,2,7.0 7065,524,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 7066,524,189,Fatty acids,Fatty Acids and Conjugates,Fatty alcohols,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0 7067,523,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton1acetonitrile,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7068,523,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1proton1acetonitrile,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 7069,523,-1,,,,0.0,MS1_match,GJXGLYODFWLYHO-PNNKGAHQSA-N,"InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t7?,9-,12-,13+,14-,16-/m1/s1",O=C(O)CC1C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21,C16H19NO9,pos_1_1proton1methanol,369.105981188,GJXGLYODFWLYHO,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7070,522,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.40499592,ISDB,VZBTYNNQZSLPCL-GWOFURMSSA-N,"InChI=1S/C11H21NO/c1-8-5-12(2)6-11-9(7-13)3-4-10(8)11/h8-11,13H,3-7H2,1-2H3/t8-,9-,10-,11-/m1/s1",C[C@@H]1CN(C)C[C@@H]2[C@@H](CO)CC[C@@H]21,C11H21NO,,183.162314292,VZBTYNNQZSLPCL,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Incarvillea mairei,591877.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Bignoniaceae'],['Tecomeae'],['Incarvillea'],['Incarvillea mairei'],1,0,2.619983673095703 7071,519,-1,,,,0.0,MS1_match,WQGWDDDVZFFDIG-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",Oc1cccc(O)c1O,C6H6O3,pos_2MNa,126.031694052,WQGWDDDVZFFDIG,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7072,519,-1,,,,0.0,MS1_match,QCDYQQDYXPDABM-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",Oc1cc(O)cc(O)c1,C6H6O3,pos_2MNa,126.031694052,QCDYQQDYXPDABM,Polyketides,Phloroglucinols,Oligomeric phloroglucinols (phlorotannins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7073,519,-1,,,,0.0,MS1_match,RYFIRWYAAYKJJZ-YFOZGACTSA-N,"InChI=1S/C36H36O18/c1-14-33(54-36-31(47)28(44)26(42)23(53-36)13-49-24(41)9-3-15-2-8-19(38)20(39)10-15)30(46)32(48)35(50-14)51-18-11-21(40)25-22(12-18)52-34(29(45)27(25)43)16-4-6-17(37)7-5-16/h2-12,14,23,26,28,30-33,35-40,42,44-48H,13H2,1H3/b9-3+/t14-,23+,26+,28-,30-,31+,32+,33-,35-,36-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,C36H36O18,pos_3_3sodium,756.190164312,RYFIRWYAAYKJJZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7074,519,-1,,,,0.0,MS1_match,LVDRTCICIOGGBT-TXIQXSJWSA-N,"InChI=1S/C36H36O18/c1-14-32(53-36-30(47)28(45)26(43)23(52-36)13-49-24(42)9-3-15-2-8-19(39)20(40)10-15)29(46)31(48)35(50-14)54-34-27(44)25-21(41)11-18(38)12-22(25)51-33(34)16-4-6-17(37)7-5-16/h2-12,14,23,26,28-32,35-41,43,45-48H,13H2,1H3/b9-3+/t14-,23+,26+,28-,29-,30+,31-,32-,35-,36-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,C36H36O18,pos_3_3sodium,756.190164312,LVDRTCICIOGGBT,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7075,517,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7076,517,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7077,517,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 7078,517,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7079,517,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JZKXXXDKRQWDET-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1cccc(O)c1)C(=O)O,C9H11NO3,pos_1_1proton,181.073893212,JZKXXXDKRQWDET,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7080,513,-1,,,,0.0,MS1_match,DEFJQIDDEAULHB-IMJSIDKUSA-N,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",C[C@H](N)C(=O)N[C@@H](C)C(=O)O,C6H12N2O3,pos_2MCH3CNNa,160.084792244,DEFJQIDDEAULHB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7081,510,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.63411635,ISDB,IHNSIOSAGOBQIP-PGHZQYBFSA-N,"InChI=1S/C20H36O3/c1-15(11-14-21)8-9-18(22)20(5,23)13-10-17-16(2)7-6-12-19(17,3)4/h11,17-18,21-23H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1",C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)[C@H](O)CC/C(C)=C/CO,C20H36O3,,324.266445012,IHNSIOSAGOBQIP,Terpenoids,Diterpenoids,,Bellardia trixago,76694.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Orobanchaceae'],['Rhinantheae'],['Bellardia'],['Bellardia trixago'],4,2,7.536465406417847 7082,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7083,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton1ethylamine,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 7084,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 7085,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 7086,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5 7087,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7088,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7089,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 7090,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,3,7.5 7091,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton1ethylamine,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5 7092,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 7093,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7094,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5 7095,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7096,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7097,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5 7098,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,3,7.5 7099,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 7100,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 7101,509,183,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5 7102,507,76,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.6157514,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.963005542755127 7103,502,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 7104,502,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 7105,502,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 7106,502,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1potassium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 7107,502,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 7108,502,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 7109,502,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 7110,502,129,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1potassium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 7111,501,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton1methanol,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7112,499,321,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,DGBJQQBLTDLFMF-YFKPBYRVSA-N,"InChI=1S/C7H14N2O4/c8-5(7(12)13)1-2-6(11)9-3-4-10/h5,10H,1-4,8H2,(H,9,11)(H,12,13)/t5-/m0/s1",N[C@@H](CCC(=O)NCCO)C(=O)O,C7H14N2O4,pos_1_1proton1isopropanol,190.095356928,DGBJQQBLTDLFMF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 7113,498,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7114,498,226,Alkaloids,Nicotinic acid alkaloids,Aminoacids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7115,497,511,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,0.5337999,ISDB,QTCANKDTWWSCMR-QLFBSQMISA-N,"InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h10,13-14H,1-2,4-9H2,3H3/t13-,14+,15-/m1/s1",C=C(C=O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1,C15H22O,,218.167065324,QTCANKDTWWSCMR,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Fitchia speciosa,454661.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Coreopsideae'],['Fitchia'],['Fitchia speciosa'],4,3,7.635199546813965 7116,497,511,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,0.5337999,ISDB,QTCANKDTWWSCMR-UHFFFAOYSA-N,"InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h10,13-14H,1-2,4-9H2,3H3",C=C(C=O)C1CCC2(C)CCCC(=C)C2C1,C15H22O,,218.167065324,QTCANKDTWWSCMR,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Craspedia glauca,1053743.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Craspedia'],['Craspedia glauca'],4,3,7.635199546813965 7117,496,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 7118,496,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7119,496,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 7120,495,-1,,,,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MNa,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7121,494,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.5005002,ISDB,WGNPLLQDSRTCDM-NTOOMZLOSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-5,8-13,16-20H,3,6-7,14-15H2,1-2H3/b5-4+,9-8+,11-10+,13-12+/t16-,17+,18+/m0/s1",CC/C=C/CC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)N1,C18H29NO,,275.224914548,WGNPLLQDSRTCDM,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Corydendrium parasiticum,4712629.0,['Eukaryota'],['Metazoa'],['Cnidaria'],['Hydrozoa'],['Anthoathecata'],['Oceaniidae'],['Unknown'],['Corydendrium'],['Corydendrium parasiticum'],2,1,4.50200080871582 7122,490,67,Alkaloids,Peptide alkaloids,,0.24911827,ISDB,BODXCOIFDQVMAL-DTKOROOESA-N,"InChI=1S/C25H31N3O5/c1-22(2)11-17(30)19-16(29)8-7-15-20(19)27(22)21(31)25(15)12-24(28(32)33)13-26-9-5-6-14(26)10-18(24)23(25,3)4/h7-8,14,18,29H,5-6,9-13H2,1-4H3/t14-,18+,24+,25-/m0/s1",CC1(C)CC(=O)c2c(O)ccc3c2N1C(=O)[C@]31C[C@@]2([N+](=O)[O-])CN3CCC[C@H]3C[C@@H]2C1(C)C,C25H31N3O5,,453.226371092,BODXCOIFDQVMAL,Alkaloids,,,Penicillium,199764.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Penicillium'],['Unknown'],1,1,2.4964730739593506 7123,487,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7124,487,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7125,487,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 7126,487,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-NTMALXAHSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-",CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0 7127,487,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-NTMALXAHSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-",CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7128,487,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3",CON1C(=O)C(=CN=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 7129,485,113,Alkaloids,Fatty acyls,Hydrocarbons,0.6177879,ISDB,JILCEWWZTBBOFS-UHFFFAOYSA-N,"InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3",CNc1c(C)n(C)n(-c2ccccc2)c1=O,C12H15N3O,,217.1215121,JILCEWWZTBBOFS,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,3.97115159034729 7130,484,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton1isopropanol,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7131,483,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1potassium,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7132,482,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton1ammonium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 7133,482,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton1ammonium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5 7134,481,225,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,0.0,MS1_match,VUMZOPMHFVDIMF-NLLHOBBWSA-N,"InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12,C29H28N4,pos_2_1magnesium,432.231396896,VUMZOPMHFVDIMF,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7135,480,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_2_2sodium,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 7136,480,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_2_2sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7137,480,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_2_2sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7138,479,-1,,,,0.2644202,ISDB,NSOPGAYUGBZWHL-YTWBPVBXSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Glycine max,681762.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Glycine'],['Glycine max'],4,0,5.05768084526062 7139,479,-1,,,,0.2644202,ISDB,NSOPGAYUGBZWHL-UHFFFAOYSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Halimodendron halodendron,761641.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Caraganeae'],['Halimodendron'],['Halimodendron halodendron'],4,0,5.05768084526062 7140,479,-1,,,,0.2644202,ISDB,NSOPGAYUGBZWHL-UHFFFAOYSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,0,5.05768084526062 7141,477,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7142,477,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7143,477,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7144,477,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7145,477,-1,,,,0.0,MS1_match,PJWIPEXIFFQAQZ-PUFIMZNGSA-N,"InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1",O=C(O)C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C7H13O10P,pos_1_1proton1isopropanol,288.024633246,PJWIPEXIFFQAQZ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7146,476,-1,,,,0.0,MS1_match,ABHFLYVGOLPRKB-FCIURPBASA-O,"InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30+,31+,32+,33-,34-,35-,36+,37-,39+,40+,41-,42+/m0/s1",O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]2O[C@@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C1,C42H47O22+,pos_3_3sodium,903.25534956409,ABHFLYVGOLPRKB,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7147,474,4,Amino acids and Peptides,Small peptides,Aminoacids,0.53833497,ISDB,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.153339862823486 7148,473,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1proton1ammonium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7149,473,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1proton1ammonium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7150,473,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1proton1ammonium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7151,473,-1,,,,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1proton1ammonium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7152,473,-1,,,,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1proton1ammonium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7153,473,-1,,,,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1proton1ammonium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7154,470,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.5838663,ISDB,SAHCQBPGXQFTRA-UHFFFAOYSA-N,"InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)",CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,C27H49O12P,,596.2961636379998,SAHCQBPGXQFTRA,Fatty acids,Glycerophospholipids,Glycerophosphoinositols,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,1,6.8354651927948 7155,469,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8039606,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.715842485427856 7156,469,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8039606,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.715842485427856 7157,469,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.8039606,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.715842485427856 7158,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1methanol,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7159,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7160,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 7161,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7162,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7163,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_2MFe,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7164,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,AGBQKNBQESQNJD-UHFFFAOYSA-N,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",O=C(O)CCCCC1CCSS1,C8H14O2S2,pos_1_1proton1ethylamine,206.043521688,AGBQKNBQESQNJD,Fatty acids,Fatty Acids and Conjugates,Thia fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7165,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1dmso,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7166,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1dmso,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 7167,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7168,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 7169,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 7170,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 7171,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 7172,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0 7173,468,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7174,467,132,Amino acids and Peptides,Oligopeptides,Lipopeptides,0.2503649,ISDB,UADSYHULFVDMCJ-HFNSIDMNSA-N,"InChI=1S/C26H40ClNO6/c1-4-5-6-7-9-12-21(32-3)13-10-8-11-14-24(31)28-18-20(17-27)26-23(30)16-15-22(25(26)34-26)33-19(2)29/h8,10,17,21-22,25H,4-7,9,11-16,18H2,1-3H3,(H,28,31)/b10-8+,20-17-/t21-,22-,25-,26+/m0/s1",CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@@H](OC(C)=O)CCC2=O)OC,C26H40ClNO6,,497.25441568,UADSYHULFVDMCJ,Amino acids and Peptides,Oligopeptides,Lipopeptides,Lyngbya majuscula,588158.0,['Bacteria'],['Unknown'],['Cyanobacteria'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Lyngbya'],['Lyngbya majuscula'],0,3,2.5014595985412598 7175,467,132,Amino acids and Peptides,Oligopeptides,Lipopeptides,0.2503649,ISDB,UADSYHULFVDMCJ-HAXZSZBCSA-N,"InChI=1S/C26H40ClNO6/c1-4-5-6-7-9-12-21(32-3)13-10-8-11-14-24(31)28-18-20(17-27)26-23(30)16-15-22(25(26)34-26)33-19(2)29/h8,10,17,21-22,25H,4-7,9,11-16,18H2,1-3H3,(H,28,31)/b10-8+,20-17-/t21-,22+,25-,26+/m0/s1",CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@H](OC(C)=O)CCC2=O)OC,C26H40ClNO6,,497.25441568,UADSYHULFVDMCJ,Amino acids and Peptides,Oligopeptides,Lipopeptides,Okeania hirsuta,5376671.0,['Bacteria'],['Unknown'],['Cyanobacteria'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Oscillatoria'],['Okeania hirsuta'],0,3,2.5014595985412598 7176,465,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7177,465,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7178,465,267,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7179,463,-1,,,,0.0,MS1_match,ZMPGJEYFRZCHQC-UHFFFAOYSA-N,"InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)c1cccnc1,C11H17N2O2+,pos_2MNa,209.12845420409,ZMPGJEYFRZCHQC,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7180,461,-1,,,,0.60891,ISDB,,,,,,,LLXSYSYKRFHUPF,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.4356400966644287 7181,459,-1,,,,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_2_1proton1sodium,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7182,455,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.6409529,ISDB,HZZBTVOUGFOQSZ-VQHVLOKHSA-N,"InChI=1S/C11H16O2/c1-8(2)10-6-4-5-9(10)7-11(12)13-3/h7,10H,1,4-6H2,2-3H3/b9-7+",C=C(C)C1CCC/C1=C\C(=O)OC,C11H16O2,,180.115029752,HZZBTVOUGFOQSZ,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Ammodaucus leucotrichus,771850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Scandiceae'],['Ammodaucus'],['Ammodaucus leucotrichus'],4,2,7.563811540603638 7183,453,18,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1ethylamine,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7184,451,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1ethylamine,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7185,451,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1ethylamine,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7186,451,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ethylamine,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0 7187,451,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ethylamine,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 7188,451,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ethylamine,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 7189,451,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton1ammonium,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7190,450,11,Alkaloids,Fatty acyls,Hydrocarbons,0.6863625,ISDB,RHWSKVCZXBAWLZ-UHFFFAOYSA-N,"InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3",CN1C2CCCC1CC(=O)C2,C9H15NO,,153.1153641,RHWSKVCZXBAWLZ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Punica granatum,646814.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Lythraceae'],['Unknown'],['Punica'],['Punica granatum'],4,1,7.245450019836426 7191,450,11,Alkaloids,Fatty acyls,Hydrocarbons,0.6863625,ISDB,RHWSKVCZXBAWLZ-OCAPTIKFSA-N,"InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+",CN1[C@@H]2CCC[C@H]1CC(=O)C2,C9H15NO,,153.1153641,RHWSKVCZXBAWLZ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Erythroxylum macrophyllum,1073366.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum macrophyllum'],4,1,7.245450019836426 7192,450,11,Alkaloids,Fatty acyls,Hydrocarbons,0.6863625,ISDB,RHWSKVCZXBAWLZ-OCAPTIKFSA-N,"InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+",CN1[C@@H]2CCC[C@H]1CC(=O)C2,C9H15NO,,153.1153641,RHWSKVCZXBAWLZ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Erythroxylum moonii,6100194.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum acuminatum'],4,1,7.245450019836426 7193,450,11,Alkaloids,Fatty acyls,Hydrocarbons,0.6863625,ISDB,RHWSKVCZXBAWLZ-OCAPTIKFSA-N,"InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+",CN1[C@@H]2CCC[C@H]1CC(=O)C2,C9H15NO,,153.1153641,RHWSKVCZXBAWLZ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Erythroxylum lucidum,7634685.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum lucidum'],4,1,7.245450019836426 7194,446,89,Fatty acids,Nicotinic acid alkaloids,Pyridine alkaloids,0.5664552,ISDB,,,,,,,VWGZHNDNCJLJRW,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.2658207416534424 7195,444,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,CPPDWYIPKSSNNM-UHFFFAOYSA-N,"InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)",O=C(O)CNC(=O)Cc1ccc(O)cc1,C10H11NO4,pos_1_1proton1ethylamine,209.068807832,CPPDWYIPKSSNNM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7196,444,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,JBCLFWXMTIKCCB-VIFPVBQESA-N,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,C11H14N2O3,pos_1_1proton1methanol,222.100442308,JBCLFWXMTIKCCB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7197,444,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,HSMNQINEKMPTIC-UHFFFAOYSA-N,"InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)",Nc1ccc(C(=O)NCC(=O)O)cc1,C9H10N2O3,pos_1_1proton1isopropanol,194.06914218,HSMNQINEKMPTIC,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7198,444,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,RASJKNFCUWOJAA-UHFFFAOYSA-N,"InChI=1S/C9H10N2O3/c1-14-8(12)6-4-2-3-5-7(6)11-9(10)13/h2-5H,1H3,(H3,10,11,13)",COC(=O)c1ccccc1NC(N)=O,C9H10N2O3,pos_1_1proton1isopropanol,194.06914218,RASJKNFCUWOJAA,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7199,442,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_1_1proton1dmso,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7200,442,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-JLTXGRSLSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_1_1proton1dmso,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7201,442,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_1_1proton1dmso,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7202,442,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_1_1proton1dmso,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 7203,442,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_1_1proton1dmso,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7204,442,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_1_1proton1dmso,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7205,442,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_1_1proton1dmso,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 7206,440,80,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_1_1sodium,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 7207,440,80,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_1_1sodium,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5 7208,438,234,Amino acids and Peptides,Small peptides,Aminoacids,0.7975826,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.690330505371094 7209,438,234,Amino acids and Peptides,Small peptides,Aminoacids,0.7975826,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.690330505371094 7210,438,234,Amino acids and Peptides,Small peptides,Aminoacids,0.7975826,ISDB,YDGMGEXADBMOMJ-UHFFFAOYSA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)",CN(C)C(=N)NCCCC(N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,3,8.690330505371094 7211,434,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7212,434,75,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,YMDXZJFXQJVXBF-STHAYSLISA-N,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",C[C@@H]1O[C@@H]1P(=O)(O)O,C3H7O4P,pos_1_1proton1ethylamine,138.008195334,YMDXZJFXQJVXBF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7213,429,-1,,,,0.0,MS1_match,OOUTWVMJGMVRQF-WEUMLELHSA-N,"InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22-,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1",CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O3,pos_1_1proton1methanol,580.391645524,OOUTWVMJGMVRQF,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7214,428,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,HJCMDXDYPOUFDY-WHFBIAKZSA-N,"InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,C8H15N3O4,pos_2MK,217.10625596,HJCMDXDYPOUFDY,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7215,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,KKADPXVIOXHVKN-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",O=C(O)C(=O)Cc1ccc(O)cc1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,KKADPXVIOXHVKN,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7216,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5 7217,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 7218,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7219,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7220,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7221,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 7222,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5 7223,427,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",CC(=O)Oc1ccccc1C(=O)O,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,BSYNRYMUTXBXSQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 7224,423,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7225,423,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7226,423,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7227,423,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7228,423,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_1_1proton1acetonitrile,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7229,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7230,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7231,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7232,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 7233,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7234,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7235,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7236,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7237,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 7238,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7239,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7240,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7241,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7242,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 7243,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7244,421,557,Alkaloids,Diterpenoids,Norkaurane diterpenoids,0.39667404,ISDB,SDJMNNDDHQWWJH-UXCAXZQLSA-N,"InChI=1S/C18H26O3/c1-16-6-5-14(20)8-12(16)4-7-17-9-13(2-3-15(16)17)18(21,10-17)11-19/h5-6,12-13,15,19,21H,2-4,7-11H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1",C[C@@]12C=CC(=O)C[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3,C18H26O3,,290.188194692,SDJMNNDDHQWWJH,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Diplospora dubia,729058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Coffeeae'],['Diplospora'],['Diplospora dubia'],4,3,7.086696147918701 7245,418,238,Shikimates and Phenylpropanoids,Aminosugars and aminoglycosides,Penicillins,0.0,MS1_match,NPGNOVNWUSPMDP-HLLBOEOZSA-N,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1",CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,C21H33N3O5S,pos_2_2proton3acetonitrile,439.214092156,NPGNOVNWUSPMDP,Amino acids and Peptides,β-lactams,Penicillins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7246,416,71,Alkaloids,Small peptides,Dipeptides,0.0,MS1_match,AIVDIFJVLZSYIK-CWKFCGSDSA-N,"InChI=1S/C8H16O5/c1-10-5-4-13-8(9)7(12-3)6(5)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1",CO[C@@H]1[C@@H](OC)[C@H](OC)CO[C@@H]1O,C8H16O5,pos_1_1proton1acetonitrile,192.099773612,AIVDIFJVLZSYIK,Carbohydrates,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7247,412,174,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,pos_1_1sodium,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 7248,412,174,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,pos_1_1sodium,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7249,410,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_1_1proton1dmso,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7250,406,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.524832,ISDB,WGNPLLQDSRTCDM-NTOOMZLOSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-5,8-13,16-20H,3,6-7,14-15H2,1-2H3/b5-4+,9-8+,11-10+,13-12+/t16-,17+,18+/m0/s1",CC/C=C/CC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)N1,C18H29NO,,275.224914548,WGNPLLQDSRTCDM,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Corydendrium parasiticum,4712629.0,['Eukaryota'],['Metazoa'],['Cnidaria'],['Hydrozoa'],['Anthoathecata'],['Oceaniidae'],['Unknown'],['Corydendrium'],['Corydendrium parasiticum'],2,1,4.59932804107666 7251,405,323,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.67882437,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.71529746055603 7252,404,-1,,,,0.302701,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,5.210803985595703 7253,402,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 7254,402,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7255,402,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7256,402,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 7257,402,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7258,400,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 7259,400,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 7260,400,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 7261,400,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7262,400,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7263,400,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7264,400,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 7265,400,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 7266,397,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.609969,ISDB,MLBWOYIGPAJIRN-UHFFFAOYSA-N,"InChI=1S/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h3-4,6-7,9-10,20,22-28,30-34H,2,5,8,11-19H2,1H3,(H,35,36)",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,C27H47O12P,,594.2805135739998,MLBWOYIGPAJIRN,Fatty acids,Glycerophospholipids,Glycerophosphoinositols,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],1,1,3.939876079559326 7267,396,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,pos_1_1proton,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 7268,393,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1proton1ethylamine,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7269,392,-1,,,,0.0,MS1_match,ZGNGGJLVZZHLQM-ZRFIDHNTSA-N,"InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1",CCC(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,C13H18N5O8P,pos_1_1proton1methanol,403.089299166,ZGNGGJLVZZHLQM,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7270,392,-1,,,,0.0,MS1_match,RNVUDWOQYYWXBJ-IEGSVRCHSA-N,"InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1",O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C20H18O10,pos_1_1proton1ammonium,418.089996776,RNVUDWOQYYWXBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7271,392,-1,,,,0.0,MS1_match,RNVUDWOQYYWXBJ-IEGSVRCHSA-N,"InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1",O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C20H18O10,pos_1_1proton1ammonium,418.089996776,RNVUDWOQYYWXBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7272,392,-1,,,,0.0,MS1_match,QPYDCJVVRNLLMG-UHFFFAOYSA-N,"InChI=1S/C36H36O20/c37-11-23-28(45)32(49)34(56-35-33(50)31(48)29(46)24(55-35)12-51-25(43)6-2-13-1-4-15(38)17(40)7-13)36(54-23)53-22-10-21-26(30(47)27(22)44)19(42)9-20(52-21)14-3-5-16(39)18(41)8-14/h1-10,23-24,28-29,31-41,44-50H,11-12H2",O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2C(Oc3cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c(O)c3O)OC(CO)C(O)C2O)C(O)C(O)C1O,C36H36O20,pos_2_2proton2acetonitrile,788.179993552,QPYDCJVVRNLLMG,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,0,6.0 7273,389,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.52702963,ISDB,IZHNZMDHAHPXDR-GJGCHEBNSA-N,"InChI=1S/C22H38O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,16,18,20H,7,9-15H2,1-6H3/t16?,18-,20-,21+,22+/m1/s1",CC(=O)OCCC(C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12,C22H38O2,,334.287180456,IZHNZMDHAHPXDR,Terpenoids,Diterpenoids,Colensane and Clerodane diterpenoids,Aristolochia labiata,493966.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Aristolochia'],['Aristolochia labiata'],4,2,7.108118534088135 7274,389,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.52702963,ISDB,IZHNZMDHAHPXDR-GJGCHEBNSA-N,"InChI=1S/C22H38O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,16,18,20H,7,9-15H2,1-6H3/t16?,18-,20-,21+,22+/m1/s1",CC(=O)OCCC(C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12,C22H38O2,,334.287180456,IZHNZMDHAHPXDR,Terpenoids,Diterpenoids,Colensane and Clerodane diterpenoids,Aristolochia ringens,603722.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Aristolochia'],['Aristolochia ringens'],4,2,7.108118534088135 7275,389,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.52702963,ISDB,IZHNZMDHAHPXDR-GJGCHEBNSA-N,"InChI=1S/C22H38O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,16,18,20H,7,9-15H2,1-6H3/t16?,18-,20-,21+,22+/m1/s1",CC(=O)OCCC(C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12,C22H38O2,,334.287180456,IZHNZMDHAHPXDR,Terpenoids,Diterpenoids,Colensane and Clerodane diterpenoids,Aristolochia galeata,867589.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Aristolochia'],['Aristolochia galeata'],4,2,7.108118534088135 7276,388,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7277,388,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7278,386,205,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,VSMOENVRRABVKN-MRVPVSSYSA-N,"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1",C=C[C@@H](O)CCCCC,C8H16O,pos_1_1proton1ethylamine,128.120115132,VSMOENVRRABVKN,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7279,385,-1,,,,0.50356925,ISDB,BCNPTKKIVMTZFO-BWEORVRESA-N,"InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9-,18-11+/t20-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=O)C(C)(C)C[C@H](O)C1,C22H30O2,,326.2245802,BCNPTKKIVMTZFO,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,6.01427698135376 7280,385,-1,,,,0.50356925,ISDB,BCNPTKKIVMTZFO-UHFFFAOYSA-N,"InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3",CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=O,C22H30O2,,326.2245802,BCNPTKKIVMTZFO,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,6.01427698135376 7281,384,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7282,384,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0 7283,384,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7284,384,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 7285,384,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7286,384,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7287,383,4,Amino acids and Peptides,Small peptides,Aminoacids,0.4787595,ISDB,HSNKJGULIIPHCI-OLZOCXBDSA-N,"InChI=1S/C13H19NO/c1-14-9-5-8-12(14)10-13(15)11-6-3-2-4-7-11/h2-4,6-7,12-13,15H,5,8-10H2,1H3/t12-,13+/m1/s1",CN1CCC[C@@H]1C[C@H](O)c1ccccc1,C13H19NO,,205.146664228,HSNKJGULIIPHCI,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Sedum oryzifolium,810625.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Sedum'],['Sedum oryzifolium'],4,0,5.915037989616394 7288,383,4,Amino acids and Peptides,Small peptides,Aminoacids,0.4787595,ISDB,HSNKJGULIIPHCI-OLZOCXBDSA-N,"InChI=1S/C13H19NO/c1-14-9-5-8-12(14)10-13(15)11-6-3-2-4-7-11/h2-4,6-7,12-13,15H,5,8-10H2,1H3/t12-,13+/m1/s1",CN1CCC[C@@H]1C[C@H](O)c1ccccc1,C13H19NO,,205.146664228,HSNKJGULIIPHCI,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Sedum japonicum,260968.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Sedum'],['Sedum japonicum'],4,0,5.915037989616394 7289,382,-1,,,,0.0,MS1_match,WTFXTQVDAKGDEY-UHFFFAOYSA-N,"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)",C=C(OC1C=C(C(=O)O)C=CC1O)C(=O)O,C10H10O6,pos_1_1proton1ethylamine,226.04773804,WTFXTQVDAKGDEY,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7290,382,-1,,,,0.0,MS1_match,FPWMCUPFBRFMLH-XGAOUMNUSA-N,"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+",O=C(O)C(=O)C[C@]1(C(=O)O)C=C[C@@H](O)C=C1,C10H10O6,pos_1_1proton1ethylamine,226.04773804,FPWMCUPFBRFMLH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7291,382,-1,,,,0.0,MS1_match,HBCFZAXOSTUEHA-ZSOJELSESA-N,"InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12+/m1/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CCC1,C12H17NO6,pos_1_1proton,271.105587264,HBCFZAXOSTUEHA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7292,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,1,3.251156806945801 7293,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,1,3.251156806945801 7294,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,1,3.251156806945801 7295,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,1,3.251156806945801 7296,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,1,3.251156806945801 7297,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,1,3.251156806945801 7298,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,1,3.251156806945801 7299,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,1,3.251156806945801 7300,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,1,3.251156806945801 7301,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,1,3.251156806945801 7302,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,3.251156806945801 7303,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,1,3.251156806945801 7304,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,1,3.251156806945801 7305,381,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,1,3.251156806945801 7306,379,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,XBIHRHGPVYQHDQ-ZDUSSCGKSA-N,"InChI=1S/C8H18N2O2S/c1-13(12)7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)/t13-/m0/s1",C[S@+]([O-])CCCCCCNC(N)=O,C8H18N2O2S,pos_2MK,206.108898816,XBIHRHGPVYQHDQ,Alkaloids,Ornithine alkaloids,Polyamines,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0 7307,378,-1,,,,0.28928655,ISDB,MWEPRWWNHJVNMU-KNWYRSANSA-N,"InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1",C/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,C25H34O3,,382.250794948,MWEPRWWNHJVNMU,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,5.157146215438843 7308,376,109,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.3246528,ISDB,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.798611164093018 7309,372,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 7310,372,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7311,372,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7312,372,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 7313,372,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7314,372,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5 7315,372,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 7316,372,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7317,370,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OSOVVCPVEQJCEH-SBSLZYLESA-N,"InChI=1S/C19H32O9/c1-9(21)5-6-19-17(2,3)7-10(15(25)18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,9-16,20-25H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,12+,13-,14+,15-,16+,18-,19+/m0/s1",C[C@H](O)/C=C/[C@]12O[C@@]1(C)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O9,pos_2_2proton,404.204632604,OSOVVCPVEQJCEH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 7318,367,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.0,MS1_match,MKODUFPLOJRPAO-KNOFZFNKSA-N,"InChI=1S/C27H42O/c1-23(2)20-11-15-27(6)21(25(20,4)14-12-22(23)28)10-9-19-18-8-7-13-24(18,3)16-17-26(19,27)5/h8,19-21H,7,9-17H2,1-6H3/t19-,20+,21-,24-,25+,26-,27-/m1/s1",CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=CCC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,C27H42O,pos_1_1proton1methanol,382.323565964,MKODUFPLOJRPAO,Terpenoids,Triterpenoids,Lupane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7319,366,245,Fatty acids,Eicosanoids,Acyclic monoterpenoids,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 7320,366,245,Fatty acids,Eicosanoids,Acyclic monoterpenoids,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 7321,365,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 7322,365,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 7323,365,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7324,365,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7325,365,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7326,365,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 7327,365,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 7328,365,97,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 7329,362,-1,,,,0.0,MS1_match,PLUBXMRUUVWRLT-UHFFFAOYSA-N,"InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3",CCOS(C)(=O)=O,C3H8O3S,pos_2MH,124.019415116,PLUBXMRUUVWRLT,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7330,360,515,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,UYUXSRADSPPKRZ-SKNVOMKLSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,C6H8O6,pos_1_1proton,176.032087976,UYUXSRADSPPKRZ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7331,358,319,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton1acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 7332,358,319,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton1acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7333,358,319,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton1acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7334,357,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,PUZLVBQOZIVDKI-UHFFFAOYSA-N,"InChI=1S/C10H21NO3S/c1-15(14)8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",C[S+]([O-])CCCCCCCC(N)C(=O)O,C10H21NO3S,pos_1_1proton,235.124214532,PUZLVBQOZIVDKI,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7335,356,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.26134402,ISDB,,,,,,,KQSGPEAKEIVNJQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0453760623931885 7336,355,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1sodium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7337,355,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1sodium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7338,353,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1proton1ethylamine,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7339,352,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7340,352,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5 7341,352,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5 7342,346,255,Terpenoids,Steroids,Androstane steroids,0.27589923,ISDB,VODVRLMPRRXINS-HFVCXBPMSA-N,"InChI=1S/C22H28O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h7,9,11,16-18H,5-6,8,10,12H2,1-4H3/b20-13-/t16-,17+,18+,21+,22+/m1/s1",CO/C(C)=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,C22H28O3,,340.203844756,VODVRLMPRRXINS,Terpenoids,Steroids,Androstane steroids,Commiphora wightii,968492.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Burseraceae'],['Unknown'],['Commiphora'],['Commiphora wightii'],4,3,6.603596925735474 7343,345,305,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7344,344,423,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,FSVMLWOLZHGCQX-SOUVJXGZSA-N,"InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1",Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O)cc1,C15H14O6,pos_1_1proton1ammonium,290.079038168,FSVMLWOLZHGCQX,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 7345,343,-1,,,,0.21615387,ISDB,ZZAYAFZFYJHIKV-UHFFFAOYSA-N,"InChI=1S/C36H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(38)36-34(39)30-32(37)31-35(36)40/h6-7,30-31,37,39-40H,2-5,8-29H2,1H3",CCCCCC=CCCCCCCCCCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O,C36H62O4,,558.464810464,ZZAYAFZFYJHIKV,Polyketides,,,Polygala tenuifolia,378129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Polygalaceae'],['Unknown'],['Polygala'],['Polygala tenuifolia'],4,0,4.864615499973297 7346,337,-1,,,,0.0,MS1_match,LDAXOIIEQDPAJA-YPAVVWTQSA-N,"InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,39,41H,1,9-11H2,2-7H3/t17-,21-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)OC)C3=C1NC(=C2)[C@@H](C)[C@@H]1CCC(=O)OC,C36H36N4O6,pos_1_1potassium,620.263484872,LDAXOIIEQDPAJA,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7347,336,448,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_1_1proton1acetonitrile,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 7348,336,448,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_1_1proton1acetonitrile,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 7349,332,423,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,FSVMLWOLZHGCQX-SOUVJXGZSA-N,"InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1",Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O)cc1,C15H14O6,pos_1_1proton1ammonium,290.079038168,FSVMLWOLZHGCQX,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 7350,330,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.45252192,ISDB,MBWXNTAXLNYFJB-UHFFFAOYSA-N,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3",CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,C31H46O2,,450.349780712,MBWXNTAXLNYFJB,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,9.31008768081665 7351,330,203,Terpenoids,Steroids,Prenyl quinone meroterpenoids,0.45252192,ISDB,MBWXNTAXLNYFJB-NKFFZRIASA-N,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1",CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,C31H46O2,,450.3497807119999,MBWXNTAXLNYFJB,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.31008768081665 7352,328,24,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,pos_2MFe,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7353,327,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1ethylamine,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7354,327,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ammonium,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7355,327,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ammonium,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0 7356,327,11,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,QLEMYUIIHKJLEL-INIZCTEOSA-N,"InChI=1S/C11H24N2OS2/c1-16(14)10-8-6-4-2-3-5-7-9-13-11(12)15/h2-10H2,1H3,(H3,12,13,15)/t16-/m0/s1",C[S@+]([O-])CCCCCCCCCNC(=N)S,C11H24N2OS2,pos_1_1proton,264.133005388,QLEMYUIIHKJLEL,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0 7357,326,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_2MNa,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 7358,326,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_2MNa,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7359,326,170,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_2MNa,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5 7360,325,-1,,,,0.0,MS1_match,LQXCSIKDOISJTI-BZSNNMDCSA-N,"InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1",CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21,C21H23N3O2,pos_1_1potassium,349.179026976,LQXCSIKDOISJTI,Alkaloids,Peptide alkaloids,"Indole diketopiperazine alkaloids (L-Trp, L-Pro)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7361,321,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1proton,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7362,320,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.7583818,ISDB,PONGJRZSHJPTOF-YMTOWFKASA-N,"InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14-/m1/s1",Oc1ccc([C@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O,C15H14O8,,322.068867408,PONGJRZSHJPTOF,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Pinalia floribunda,3979161.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Pinalia'],['Pinalia floribunda'],4,1,7.533527135848999 7363,320,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.7583818,ISDB,PONGJRZSHJPTOF-YMTOWFKASA-N,"InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14-/m1/s1",Oc1ccc([C@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O,C15H14O8,,322.068867408,PONGJRZSHJPTOF,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Wisteria floribunda,489469.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Millettieae'],['Wisteria'],['Wisteria floribunda'],4,1,7.533527135848999 7364,320,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.7583818,ISDB,PONGJRZSHJPTOF-OTYXRUKQSA-N,"InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m1/s1",Oc1ccc([C@@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O,C15H14O8,,322.068867408,PONGJRZSHJPTOF,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Garcinia dulcis,311068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia dulcis'],4,1,7.533527135848999 7365,320,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.7583818,ISDB,PONGJRZSHJPTOF-OTYXRUKQSA-N,"InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m1/s1",Oc1ccc([C@@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O,C15H14O8,,322.068867408,PONGJRZSHJPTOF,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Elephantorrhiza goetzei,1076015.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Mimoseae'],['Elephantorrhiza'],['Elephantorrhiza goetzei'],4,1,7.533527135848999 7366,319,-1,,,,0.0,MS1_match,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,pos_1_1proton1ammonium,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7367,319,-1,,,,0.0,MS1_match,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,pos_1_1proton1ammonium,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 7368,319,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1proton,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7369,319,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_2_2proton2acetonitrile,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0 7370,319,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_2_2proton2acetonitrile,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0 7371,319,-1,,,,0.0,MS1_match,IQYYAZNEJJZDLV-LFKMRFHZSA-N,"InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(37-9)40-24-18(32)14(30)8-36-26(24)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C26H28O14,pos_2_2proton2acetonitrile,564.147905576,IQYYAZNEJJZDLV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0 7372,319,-1,,,,0.0,MS1_match,CHFRWKVICNHHDN-NQMVIOCRSA-N,"InChI=1S/C26H28O14/c27-8-14-17(31)20(34)25(37-14)39-23-15(9-28)38-26(21(35)19(23)33)40-24-18(32)16-12(30)6-11(29)7-13(16)36-22(24)10-4-2-1-3-5-10/h1-7,14-15,17,19-21,23,25-31,33-35H,8-9H2/t14-,15+,17+,19+,20-,21+,23+,25+,26-/m1/s1",O=c1c(O[C@H]2O[C@@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12,C26H28O14,pos_2_2proton2acetonitrile,564.1479055759999,CHFRWKVICNHHDN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0 7373,319,-1,,,,0.0,MS1_match,RVWLTFGJPNHVOT-JMZFCNQTSA-N,"InChI=1S/C17H33NO11S3/c1-31(23,24)10-8-6-4-2-3-5-7-9-13(18-29-32(25,26)27)30-17-16(22)15(21)14(20)12(11-19)28-17/h12,14-17,19-22H,2-11H2,1H3,(H,25,26,27)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",CS(=O)(=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H33NO11S3,pos_2_2proton3acetonitrile,523.121573876,RVWLTFGJPNHVOT,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 7374,317,106,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,OCWLYWIFNDCWRZ-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3",CCC(C)C(=O)OC,C6H12O2,pos_1_1proton1ammonium,116.083729624,OCWLYWIFNDCWRZ,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7375,315,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton1ammonium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5 7376,314,-1,,,,0.2801308,ISDB,NEHDRDVHPTWWFG-UHFFFAOYSA-N,"InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,C22H42O4,,370.308309824,NEHDRDVHPTWWFG,Fatty acids,Fatty esters,Wax monoesters,Launaea resedifolia,7621166.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cichorieae'],['Launaea'],['Launaea resedifolia'],4,0,5.12052321434021 7377,310,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,CSLIRHDNEYVNRR-GRHQDNHFSA-N,"InChI=1S/C22H30O15/c1-33-10-5-8(4-9(24)14(10)26)2-3-13(25)37-22-20(32)18(30)16(28)12(36-22)7-34-21-19(31)17(29)15(27)11(6-23)35-21/h2-5,11-12,15-24,26-32H,6-7H2,1H3/b3-2+/t11-,12-,15-,16-,17+,18+,19-,20-,21-,22+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C22H30O15,pos_2_2proton,534.1584702599997,CSLIRHDNEYVNRR,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7378,310,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QBIPIEGWMMKSHS-UHFFFAOYSA-N,"InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)",CSC=CCCN=C(S)SC,C7H13NS3,pos_1_1proton1isopropanol,207.021012416,QBIPIEGWMMKSHS,Terpenoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7379,310,4,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QBIPIEGWMMKSHS-GQCTYLIASA-N,"InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)/b6-4+",CS/C=C/CCN=C(S)SC,C7H13NS3,pos_1_1proton1isopropanol,207.021012416,QBIPIEGWMMKSHS,Terpenoids,,,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 7380,308,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ethylamine,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7381,308,-1,,,,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7382,308,-1,,,,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7383,308,-1,,,,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7384,307,-1,,,,0.89041215,ISDB,RWSXRVCMGQZWBV-WDSKDSINSA-N,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,C10H17N3O6S,,307.083806264,RWSXRVCMGQZWBV,Amino acids and Peptides,Small peptides,Tripeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,9.561648607254028 7385,307,-1,,,,0.89041215,ISDB,RWSXRVCMGQZWBV-WDSKDSINSA-N,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,C10H17N3O6S,,307.083806264,RWSXRVCMGQZWBV,Amino acids and Peptides,Small peptides,Tripeptides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,9.561648607254028 7386,307,-1,,,,0.89041215,ISDB,RWSXRVCMGQZWBV-WDSKDSINSA-N,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,C10H17N3O6S,,307.083806264,RWSXRVCMGQZWBV,Amino acids and Peptides,Small peptides,Tripeptides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,9.561648607254028 7387,306,-1,,,,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1potassium,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7388,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0 7389,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7390,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 7391,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7392,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0 7393,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7394,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 7395,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7396,306,-1,,,,0.0,MS1_match,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.1467238039999,SEEGHKWOBVVBTQ,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7397,306,-1,,,,0.0,MS1_match,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.1467238039999,SEEGHKWOBVVBTQ,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7398,306,-1,,,,0.0,MS1_match,UXLXLQYIDWLPKX-VCBPHAENSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,16+,17-,18+,19+/m1/s1",C=C1C[C@@]23C[C@@]1(O)CC[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,UXLXLQYIDWLPKX,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7399,306,-1,,,,0.0,MS1_match,VLTQADXREMVNJX-YJZHVKNOSA-N,"InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21)/t10-,12-,13+,14-,17-,18+,19+/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,VLTQADXREMVNJX,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7400,306,-1,,,,0.0,MS1_match,VLTQADXREMVNJX-YJZHVKNOSA-N,"InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21)/t10-,12-,13+,14-,17-,18+,19+/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,VLTQADXREMVNJX,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 7401,305,-1,,,,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_1_1proton1acetonitrile,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7402,304,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7403,304,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7404,304,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7405,304,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 7406,304,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 7407,303,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7408,303,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 7409,303,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7410,303,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 7411,303,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1sodium,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7412,303,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1sodium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 7413,303,20,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1sodium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 7414,302,-1,,,,0.62380713,ISDB,ZXQNKMAHWBGRNM-AZUAARDMSA-N,"InChI=1S/C20H28/c1-6-15-14(2)8-10-17-16(15)9-11-18-19(3,4)12-7-13-20(17,18)5/h7-8,10,12,18H,6,9,11,13H2,1-5H3/t18-,20+/m0/s1",CCc1c(C)ccc2c1CC[C@H]1C(C)(C)C=CC[C@]21C,C20H28,,268.219100896,ZXQNKMAHWBGRNM,Terpenoids,Diterpenoids,Cleistanthane diterpenoids,Vellozia piresiana,3968458.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Pandanales'],['Velloziaceae'],['Unknown'],['Vellozia'],['Vellozia piresiana'],4,0,6.49522852897644 7415,301,281,Shikimates and Phenylpropanoids,Steroids,Cinnamic acids and derivatives,0.0,MS1_match,NZTHZDNDYACBSX-FJNWEKAQSA-N,"InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1",COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C25H32O9,pos_3_2proton1sodium,476.204632604,NZTHZDNDYACBSX,Terpenoids,Steroids,Estrane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 7416,299,-1,,,,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1potassium,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 7417,299,-1,,,,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1potassium,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7418,299,-1,,,,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1potassium,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7419,299,-1,,,,0.0,MS1_match,DHDHJYNTEFLIHY-UHFFFAOYSA-N,InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H,c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1,C24H16N2,pos_2_1iron,332.131348512,DHDHJYNTEFLIHY,Alkaloids,Anthranilic acid alkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7420,298,-1,,,,0.2840215,ISDB,AZTVHKQDXJORMI-UHFFFAOYSA-N,"InChI=1S/C12H21NO/c1-9(14)6-10-7-11(2,3)13-12(4,5)8-10/h7,13H,6,8H2,1-5H3",CC(=O)CC1=CC(C)(C)NC(C)(C)C1,C12H21NO,,195.162314292,AZTVHKQDXJORMI,Terpenoids,,,Calyx podatypa,298919.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Phloeodictyidae'],['Unknown'],['Calyx'],['Calyx podatypa'],2,0,3.1360859870910645 7421,297,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,JVQPMSYMHZSFNV-WEPWYQGCSA-N,"InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1",COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O,C21H26O8,pos_1_1proton1methanol,406.1627677919999,JVQPMSYMHZSFNV,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 7422,297,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.0,MS1_match,JVQPMSYMHZSFNV-WEPWYQGCSA-N,"InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1",COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O,C21H26O8,pos_1_1proton1methanol,406.1627677919999,JVQPMSYMHZSFNV,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0 7423,295,124,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.5226064,ISDB,,,,,,,XBFSTWOIPHKKEI,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.090425491333008 7424,292,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.53703547,ISDB,HQPQTQQUHPFUOA-ZCPYHVQDSA-N,"InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)C[C@H](O)C1,C27H36O2,,392.271530392,HQPQTQQUHPFUOA,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,7.648141860961914 7425,291,-1,,,,0.0,MS1_match,VFTRKSBEFQDZKX-UHFFFAOYSA-N,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,C17H14N2,pos_1_1proton,246.115698448,VFTRKSBEFQDZKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7426,291,-1,,,,0.0,MS1_match,VFTRKSBEFQDZKX-UHFFFAOYSA-N,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,C17H14N2,pos_1_1proton,246.115698448,VFTRKSBEFQDZKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,0,6.0 7427,289,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.45770073,ISDB,OZOLQBVPEIWKPL-ARJAWSKDSA-N,"InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3-",C#C/C=C\CCCCC#CCCCCC#CCCCC#CCO,C22H28O,,308.214015516,OZOLQBVPEIWKPL,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],1,0,2.8308029174804688 7428,286,325,Fatty acids,Eicosanoids,Isoprostanes,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ammonium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7429,284,646,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7430,284,646,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 7431,284,646,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 7432,284,646,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 7433,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7434,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 7435,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 7436,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7437,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7438,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 7439,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 7440,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 7441,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 7442,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7443,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7444,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 7445,281,-1,,,,0.0,MS1_match,ADHNUPOJJCKWRT-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)",CCCCCCCCCCCCCC=CC=CC(=O)O,C18H32O2,pos_2MNa,280.240230264,ADHNUPOJJCKWRT,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7446,281,-1,,,,0.0,MS1_match,JBYXPOFIGCOSSB-XBLVEGMJSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+",CCCCCC/C=C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,JBYXPOFIGCOSSB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7447,279,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7448,279,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7449,277,4,Amino acids and Peptides,Small peptides,Aminoacids,0.20925248,ISDB,GYYOKOIBHIWNHE-UHFFFAOYSA-N,"InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",CSCCCCCCCC(N)C(=O)O,C10H21NO2S,,219.129299912,GYYOKOIBHIWNHE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.337009906768799 7450,276,-1,,,,0.0,MS1_match,HZPHLEDGOKBFMS-ZJQWXRCCSA-N,"InChI=1S/C35H54O15/c1-15-29(50-31-27(42)25(40)24(39)21(13-36)49-31)26(41)28(43)30(47-15)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24+,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+/m1/s1",C[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C35H54O15,pos_2_1iron,714.346271028,HZPHLEDGOKBFMS,Terpenoids,Steroids,Cardenolides,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 7451,276,-1,,,,0.0,MS1_match,HGQGNDFESRGFEZ-YTSXIKRZSA-N,"InChI=1S/C35H54O15/c1-15-24(39)25(40)27(42)30(47-15)50-29-21(13-36)49-31(28(43)26(29)41)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5[C@H](O)C[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C35H54O15,pos_2_1iron,714.346271028,HGQGNDFESRGFEZ,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0 7452,276,-1,,,,0.0,MS1_match,OMLWNBVRVJYMBQ-YUMQZZPRSA-N,"InChI=1S/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1",N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,C12H26N8O3,pos_1_minus1proton1iron,330.212786692,OMLWNBVRVJYMBQ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7453,274,557,Alkaloids,Diterpenoids,Norkaurane diterpenoids,0.5921294,ISDB,NBXXCGNHVWDCHB-CMDGGOBGSA-N,"InChI=1S/C18H26O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h8-9,11,13-14H,4-7,10,12H2,1-3H3/b9-8+",CCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1,C18H26O3,,290.188194692,NBXXCGNHVWDCHB,Alkaloids,,,Zingiber officinale,1063866.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Zingiber'],['Zingiber officinale'],4,1,6.868517637252808 7454,273,-1,,,,0.30098137,ISDB,TUSWWSUBXAJODB-UHFFFAOYSA-N,"InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3",CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)C2=CC(=O)OC2(C)C1,C27H46O4,,434.339609952,TUSWWSUBXAJODB,Terpenoids,,,Parasenecio deltophyllus,46994.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Parasenecio'],['Parasenecio deltophyllus'],4,0,5.2039254903793335 7455,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7456,270,-1,,,,0.0,MS1_match,SOSLMHZOJATCCP-PADPQNGGSA-N,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,SOSLMHZOJATCCP,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7457,270,-1,,,,0.0,MS1_match,SOSLMHZOJATCCP-PADPQNGGSA-N,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,SOSLMHZOJATCCP,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7458,270,-1,,,,0.0,MS1_match,SOSLMHZOJATCCP-PADPQNGGSA-N,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,SOSLMHZOJATCCP,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7459,270,-1,,,,0.0,MS1_match,SOSLMHZOJATCCP-PADPQNGGSA-N,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,SOSLMHZOJATCCP,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7460,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7461,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-MQNNAEJASA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7462,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 7463,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 7464,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 7465,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7466,270,-1,,,,0.0,MS1_match,SGEWCQFRYRRZDC-VPRICQMDSA-N,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,SGEWCQFRYRRZDC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7467,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-MQNNAEJASA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7468,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 7469,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 7470,270,-1,,,,0.0,MS1_match,ZCOLJUOHXJRHDI-FZHKGVQDSA-N,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18+,19-,20+,21+/m0/s1",O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,ZCOLJUOHXJRHDI,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7471,270,-1,,,,0.0,MS1_match,ZCOLJUOHXJRHDI-FZHKGVQDSA-N,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18+,19-,20+,21+/m0/s1",O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,ZCOLJUOHXJRHDI,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7472,270,-1,,,,0.0,MS1_match,IPQKDIRUZHOIOM-UHFFFAOYSA-N,"InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2",O=c1cc(-c2ccccc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,IPQKDIRUZHOIOM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7473,270,-1,,,,0.0,MS1_match,IPQKDIRUZHOIOM-UHFFFAOYSA-N,"InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2",O=c1cc(-c2ccccc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,IPQKDIRUZHOIOM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7474,270,-1,,,,0.0,MS1_match,ISQRJFLLIDGZEP-KJRRRBQDSA-N,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19-,20+,21-/m0/s1",O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,ISQRJFLLIDGZEP,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7475,270,-1,,,,0.0,MS1_match,ISQRJFLLIDGZEP-KJRRRBQDSA-N,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19-,20+,21-/m0/s1",O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,ISQRJFLLIDGZEP,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7476,270,-1,,,,0.0,MS1_match,GRBYFYORPBZEIN-OZVDQREASA-N,"InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-8,18-24,26-28H,1H3/t8?,18-,19-,20?,21-/m0/s1",CC1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)[C@@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,GRBYFYORPBZEIN,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 7477,270,-1,,,,0.0,MS1_match,ZXXFEBMBNPRRSI-JNHRPPPUSA-N,"InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1",Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399999,ZXXFEBMBNPRRSI,Polyketides,Polycyclic aromatic polyketides,Anthraquinones and anthrones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7478,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 7479,270,-1,,,,0.0,MS1_match,ZXXFEBMBNPRRSI-JNHRPPPUSA-N,"InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1",Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399999,ZXXFEBMBNPRRSI,Polyketides,Polycyclic aromatic polyketides,Anthraquinones and anthrones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7480,270,-1,,,,0.0,MS1_match,SGEWCQFRYRRZDC-VPRICQMDSA-N,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,SGEWCQFRYRRZDC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7481,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 7482,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7483,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7484,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 7485,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-IAAKTDFRSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 7486,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 7487,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7488,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7489,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7490,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 7491,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-IAAKTDFRSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 7492,270,-1,,,,0.0,MS1_match,SGEWCQFRYRRZDC-VPRICQMDSA-N,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,SGEWCQFRYRRZDC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7493,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 7494,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7495,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7496,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 7497,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-IAAKTDFRSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0 7498,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 7499,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7500,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 7501,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7502,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 7503,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7504,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7505,270,-1,,,,0.0,MS1_match,NVBLGZSVOCZYSB-GQUPQBGVSA-N,"InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-24,26-28H,8H2/t16-,17-,18+,19-,21-/m1/s1",O=c1cc(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1-2,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,NVBLGZSVOCZYSB,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 7506,268,304,Amino acids and Peptides,Small peptides,Dipeptides,0.21415374,ISDB,AZEGJHGXTSUPPG-AWEZNQCLSA-N,"InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1",CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H18N2O3,,274.131742436,AZEGJHGXTSUPPG,Amino acids and Peptides,Small peptides,Dipeptides,Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,3,6.356614947319031 7507,267,-1,,,,0.48354107,ISDB,XRCMEOXEWNTAPL-BYCMXARLSA-N,"InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3/t11-,14+,15-/m1/s1",COC(=O)C1=C[C@@H]2C(=C(C)CC[C@H]2[C@H](C)CO)CC1,C16H24O3,,264.172544628,XRCMEOXEWNTAPL,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Heterotheca subaxillaris,206813.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Unknown'],['Unknown'],4,0,5.93416428565979 7508,261,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7509,261,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7510,259,7,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,BOKWTIBYYIPGGY-JLHYYAGUSA-N,"InChI=1S/C18H15NO5/c1-23-10-13-12-5-3-4-6-14(12)19(17(13)21)15-9-11(18(22)24-2)7-8-16(15)20/h3-10,20H,1-2H3/b13-10+",CO/C=C1/C(=O)N(c2cc(C(=O)OC)ccc2O)c2ccccc21,C18H15NO5,pos_1_1sodium1acetonitrile,325.09502258,BOKWTIBYYIPGGY,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,1,6.5 7511,257,79,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,URNVSZVQLKHKDE-JSAMJCSDSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,C28H48O3,pos_1_1sodium1acetonitrile,432.360345396,URNVSZVQLKHKDE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7512,257,79,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,UJGZOSZMMQGHPD-UHFFFAOYSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,C28H48O3,pos_1_1sodium1acetonitrile,432.360345396,UJGZOSZMMQGHPD,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7513,255,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7514,255,-1,,,,0.0,MS1_match,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,C16H14O5,pos_1_1proton1dmso,286.084123548,DJOJDHGQRNZXQQ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7515,255,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7516,255,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7517,255,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7518,255,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 7519,255,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7520,255,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7521,255,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7522,255,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0 7523,255,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 7524,255,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7525,255,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 7526,255,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7527,255,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7528,255,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7529,255,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7530,255,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7531,255,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7532,254,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.8389492,ISDB,,,,,,,DIOYAVUHUXAUPX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.3557968139648438 7533,253,76,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.42617232,ISDB,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.704689264297485 7534,252,-1,,,,0.6749659,ISDB,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.69986367225647 7535,250,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_1_1proton1ammonium,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7536,250,87,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_1_1proton1ammonium,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7537,248,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-ZHOAWAJGSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+,27-/m1/s1",C[S@@+]([O-])CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Erysimum rhaeticum,425464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum rhaeticum'],6,3,7.5 7538,248,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-UHFFFAOYSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)",C[S+]([O-])CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dithyrea californica,359931.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dithyrea'],['Dithyrea californica'],6,3,7.5 7539,248,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-ZHOAWAJGSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+,27-/m1/s1",C[S@@+]([O-])CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 7540,248,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-ZHOAWAJGSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+,27-/m1/s1",C[S@@+]([O-])CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5 7541,248,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-UHFFFAOYSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)",C[S+]([O-])CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7542,248,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1proton1ammonium,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7543,248,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-UHFFFAOYSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)",C[S+]([O-])CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Erysimum asperum,1074003.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum asperum'],6,3,7.5 7544,248,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,HIJXEWKOXQGKSZ-NIDCTLQXSA-N,"InChI=1S/C14H27NO10S3/c1-26-6-2-3-8(17)4-5-10(15-25-28(21,22)23)27-14-13(20)12(19)11(18)9(7-16)24-14/h8-9,11-14,16-20H,2-7H2,1H3,(H,21,22,23)/b15-10-/t8-,9-,11+,12-,13-,14-/m1/s1",CSCCC[C@@H](O)CC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,HIJXEWKOXQGKSZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Erysimum rhaeticum,425464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum rhaeticum'],6,3,7.5 7545,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 7546,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7547,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 7548,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7549,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7550,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5 7551,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5 7552,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 7553,247,138,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7554,244,-1,,,,0.0,MS1_match,WCRFXRIWBFRZBR-GGVZMXCHSA-N,"InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1",C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C13H18N2O5,pos_1_1proton1acetonitrile,282.121571676,WCRFXRIWBFRZBR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7555,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros ismailii,6047073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros ismailii'],4,0,7.2360734939575195 7556,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros siamang,6047257.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros siamang'],4,0,7.2360734939575195 7557,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros argentea,239617.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros argentea'],4,0,7.2360734939575195 7558,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros wallichii,645187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros wallichii'],4,0,7.2360734939575195 7559,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros lotus,918839.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros lotus'],4,0,7.2360734939575195 7560,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros blancoi,7050320.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros blancoi'],4,0,7.2360734939575195 7561,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros discolor,739278.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros discolor'],4,0,7.2360734939575195 7562,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Euclea divinorum,947773.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Euclea'],['Euclea divinorum'],4,0,7.2360734939575195 7563,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Euclea natalensis,520661.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Euclea'],['Euclea natalensis'],4,0,7.2360734939575195 7564,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros morrisiana,514561.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros morrisiana'],4,0,7.2360734939575195 7565,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros maingayi,1049034.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros maingayi'],4,0,7.2360734939575195 7566,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros kaki,352883.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros kaki'],4,0,7.2360734939575195 7567,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros virginiana,525019.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros virginiana'],4,0,7.2360734939575195 7568,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Nepenthes gracilis,984027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Nepenthaceae'],['Unknown'],['Nepenthes'],['Nepenthes gracilis'],4,0,7.2360734939575195 7569,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros hebecarpa,675297.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros hebecarpa'],4,0,7.2360734939575195 7570,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros singaporensis,6047262.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros singaporensis'],4,0,7.2360734939575195 7571,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros sumatrana,164687.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros sumatrana'],4,0,7.2360734939575195 7572,241,321,Amino acids and Peptides,Small peptides,Aminoacids,0.30045968,ISDB,PDTASUAKSIEHPZ-CYBMUJFWSA-N,"InChI=1S/C15H18N2O3/c1-9(2)11-14(19)16-12(15(17-11)20-3)13(18)10-7-5-4-6-8-10/h4-9,13,18H,1-3H3,(H,16,19)/t13-/m1/s1",COc1nc(C(C)C)c(=O)[nH]c1[C@H](O)c1ccccc1,C15H18N2O3,,274.131742436,PDTASUAKSIEHPZ,Alkaloids,Tetramate alkaloids,Pyrazine and Piperazine alkaloids,Sporormiella teretispora,3738670.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Dothideomycetes'],['Pleosporales'],['Sporormiaceae'],['Unknown'],['Sporormiella'],['Sporormiella teretispora'],1,0,2.201838731765747 7573,240,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7574,240,33,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7575,238,41,Amino acids and Peptides,Small peptides,Aminoacids,0.4252351,ISDB,AZXBADPWXOWMKQ-ZETCQYMHSA-N,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1",N[C@@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O,C10H11NO5,,225.063722452,AZXBADPWXOWMKQ,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.200940370559692 7576,236,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7577,236,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5 7578,236,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 7579,236,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 7580,236,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 7581,236,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,1,6.5 7582,236,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 7583,231,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton1ethylamine,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7584,231,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1proton1ethylamine,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 7585,231,-1,,,,0.0,MS1_match,IJOPWQAWCGNMBI-IJKURQBASA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-15-11-16(19-6-18-11)21-7-20-15)26-5-10-13(24)14(25)12(23)9(4-22)27-10/h6-10,12-14,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,10-,12-,13-,14-/m1/s1",C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H25N5O6,pos_1_1sodium,383.18048352,IJOPWQAWCGNMBI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7586,231,-1,,,,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7587,231,-1,,,,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_1_1sodium,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7588,231,-1,,,,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7589,230,48,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,UTXNRISXYKZJTH-MRVPVSSYSA-N,"InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3/t8-/m1/s1",COc1cc(C(=O)[C@H](O)CO)ccc1O,C10H12O5,pos_2MHNH3,212.068473484,UTXNRISXYKZJTH,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7590,228,-1,,,,0.29400912,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,0,2.1760364770889282 7591,228,-1,,,,0.29400912,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,0,2.1760364770889282 7592,228,-1,,,,0.29400912,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula japonica,920654.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula japonica'],1,0,2.1760364770889282 7593,228,-1,,,,0.29400912,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula sandai,920655.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula sandai'],1,0,2.1760364770889282 7594,224,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-QHAYPTCMSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,C16H18O8,pos_1_1sodium1acetonitrile,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7595,224,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-OTCYKTEZSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O8,pos_1_1sodium1acetonitrile,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7596,224,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-QHAYPTCMSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,C16H18O8,pos_1_1sodium1acetonitrile,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7597,224,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-OTCYKTEZSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O8,pos_1_1sodium1acetonitrile,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7598,224,-1,,,,0.0,MS1_match,YUDPTGPSBJVHCN-YJUJGKJLSA-N,"InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16?/m1/s1",Cc1cc(=O)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C16H18O8,pos_1_1sodium1acetonitrile,338.100167536,YUDPTGPSBJVHCN,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7599,224,-1,,,,0.0,MS1_match,BNOTVQGTWXPTHW-VUDGCMKMSA-N,"InChI=1S/C16H18O8/c1-21-12-8-10(4-6-11(12)17)5-7-14(18)24-13(16(20)23-3)9-15(19)22-2/h4-8,13,17H,9H2,1-3H3/b7-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OC,C16H18O8,pos_1_1sodium1acetonitrile,338.100167536,BNOTVQGTWXPTHW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7600,224,-1,,,,0.0,MS1_match,CZEPGRFOSIXBAN-HWLVHQFTSA-N,"InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(56-34-29(48)25(44)21(40)17(8-36)54-34)23(42)19-13(38)5-11(6-15(19)52-30)51-33-28(47)26(45)22(41)18(55-33)9-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28+,29-,32-,33-,34+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C34H42O22,pos_2_2proton,802.216772984,CZEPGRFOSIXBAN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia camporum,3932745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia camporum'],6,0,6.0 7601,224,-1,,,,0.0,MS1_match,CZEPGRFOSIXBAN-HWLVHQFTSA-N,"InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(56-34-29(48)25(44)21(40)17(8-36)54-34)23(42)19-13(38)5-11(6-15(19)52-30)51-33-28(47)26(45)22(41)18(55-33)9-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28+,29-,32-,33-,34+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C34H42O22,pos_2_2proton,802.216772984,CZEPGRFOSIXBAN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0 7602,222,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7526967,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,5.010786771774292 7603,221,-1,,,,0.34844565,ISDB,ILTIJHIVTUMMEE-UHFFFAOYSA-N,"InChI=1S/C17H18O5/c1-9(2)4-5-11(18)10-8-14(21)15-12(19)6-7-13(20)16(15)17(10)22-3/h4,6-8,11,18,21H,5H2,1-3H3",COc1c(C(O)CC=C(C)C)cc(O)c2c1C(=O)C=CC2=O,C17H18O5,,302.115423676,ILTIJHIVTUMMEE,Polyketides,Naphthalenes,Naphthoquinones,Onosma hispidum,6062316.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Boraginales'],['Boraginaceae'],['Lithospermeae'],['Onosma'],['Onosma hispidum'],4,0,5.393782615661621 7604,221,-1,,,,0.34844565,ISDB,ILTIJHIVTUMMEE-UHFFFAOYSA-N,"InChI=1S/C17H18O5/c1-9(2)4-5-11(18)10-8-14(21)15-12(19)6-7-13(20)16(15)17(10)22-3/h4,6-8,11,18,21H,5H2,1-3H3",COc1c(C(O)CC=C(C)C)cc(O)c2c1C(=O)C=CC2=O,C17H18O5,,302.115423676,ILTIJHIVTUMMEE,Polyketides,Naphthalenes,Naphthoquinones,Onosma hispida,7052929.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Boraginales'],['Boraginaceae'],['Lithospermeae'],['Onosma'],['Onosma hispida'],4,0,5.393782615661621 7605,219,-1,,,,0.0,MS1_match,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,C16H14O5,pos_2MH,286.084123548,DJOJDHGQRNZXQQ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7606,217,-1,,,,0.550965,ISDB,IBVFUNAQXWFZQB-UHFFFAOYSA-N,"InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3",CC(C)=CCOc1ccc(CCO)cc1,C13H18O2,,206.130679816,IBVFUNAQXWFZQB,,,,Citrus medica,798604.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Citrus'],['Citrus medica'],4,0,6.20386004447937 7607,217,-1,,,,0.550965,ISDB,IBVFUNAQXWFZQB-UHFFFAOYSA-N,"InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3",CC(C)=CCOc1ccc(CCO)cc1,C13H18O2,,206.130679816,IBVFUNAQXWFZQB,,,,Citrus tamurana,422759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Citrus'],['Citrus tamurana'],4,0,6.20386004447937 7608,216,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 7609,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7610,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7611,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7612,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7613,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0 7614,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0 7615,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0 7616,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0 7617,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0 7618,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0 7619,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 7620,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 7621,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0 7622,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 7623,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0 7624,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0 7625,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia macrocarpa,870381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia macrocarpa'],6,0,6.0 7626,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 7627,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7628,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0 7629,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7630,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7631,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 7632,216,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7633,216,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7634,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7635,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7636,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7637,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7638,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0 7639,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0 7640,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0 7641,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0 7642,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0 7643,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0 7644,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0 7645,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 7646,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0 7647,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0 7648,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0 7649,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0 7650,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia macrocarpa,870381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia macrocarpa'],6,0,6.0 7651,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7652,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0 7653,213,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.41483715,ISDB,XCQXXZNWAPMVBK-CMDGGOBGSA-N,"InChI=1S/C12H23NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h8-9,11H,4-7,10H2,1-3H3,(H,13,14)/b9-8+",CCCCC/C=C/C(=O)NCC(C)C,C12H23NO,,197.177964356,XCQXXZNWAPMVBK,Fatty acids,Fatty amides,N-acyl amines,Acmella radicans,151027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Acmella'],['Acmella radicans'],1,1,3.1593486070632935 7654,213,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.41483715,ISDB,XCQXXZNWAPMVBK-CMDGGOBGSA-N,"InChI=1S/C12H23NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h8-9,11H,4-7,10H2,1-3H3,(H,13,14)/b9-8+",CCCCC/C=C/C(=O)NCC(C)C,C12H23NO,,197.177964356,XCQXXZNWAPMVBK,Fatty acids,Fatty amides,N-acyl amines,Spilanthes radicans,7605630.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Spilanthes'],['Spilanthes radicans'],1,1,3.1593486070632935 7655,212,36,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Aminoacids,0.0,MS1_match,VAMXMNNIEUEQDV-UHFFFAOYSA-N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",COC(=O)c1ccccc1N,C8H9NO2,pos_2MH,151.063328528,VAMXMNNIEUEQDV,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7656,212,36,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Aminoacids,0.0,MS1_match,VAMXMNNIEUEQDV-UHFFFAOYSA-N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",COC(=O)c1ccccc1N,C8H9NO2,pos_2MH,151.063328528,VAMXMNNIEUEQDV,Amino acids and Peptides,Small peptides,Aminoacids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5 7657,211,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97714454,ISDB,XOMRRQXKHMYMOC-UHFFFAOYSA-N,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3",CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C23H45NO4,,399.33485892,XOMRRQXKHMYMOC,Fatty acids,Fatty esters,Fatty acyl carnitines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.408578157424927 7658,211,16,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97714454,ISDB,XOMRRQXKHMYMOC-OAQYLSRUSA-N,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1",CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,C23H45NO4,,399.33485892,XOMRRQXKHMYMOC,Fatty acids,Fatty esters,Fatty acyl carnitines,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,9.408578157424927 7659,210,-1,,,,0.0,MS1_match,OINWOHIZFCLCPY-UHFFFAOYSA-N,"InChI=1S/C10H7NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4H,5H2,(H,12,13)",O=C(O)CC1=c2ccccc2=NC1=O,C10H7NO3,pos_1_1proton1ammonium,189.042593084,OINWOHIZFCLCPY,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7660,210,-1,,,,0.0,MS1_match,LLLPDUXGHXIXIW-UHFFFAOYSA-N,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)",O=CNc1ccccc1C(=O)O,C8H7NO3,pos_1_1proton1acetonitrile,165.042593084,LLLPDUXGHXIXIW,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7661,207,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NVPJTXMOQCANSN-MRVPVSSYSA-N,"InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1",O=C(O)C[C@@H](OC(=O)c1ccccc1)C(=O)O,C11H10O6,pos_1_1proton1ammonium,238.04773804,NVPJTXMOQCANSN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5 7662,205,-1,,,,0.24137843,ISDB,IRFQGMAASYXYIA-WCTZXXKLSA-N,"InChI=1S/C9H14O5/c1-4-3-6(14-9(4)13)8(12)7(11)5(2)10/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8-/m1/s1",CC1=C[C@H]([C@@H](O)[C@H](O)[C@@H](C)O)OC1=O,C9H14O5,,202.084123548,IRFQGMAASYXYIA,Polyketides,Linear polyketides,Acetogenins,Xylotumulus gibbisporus,819772.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Xylariales'],['Xylariaceae'],['Unknown'],['Xylotumulus'],['Xylotumulus gibbisporus'],1,0,1.9655137062072754 7663,204,-1,,,,0.0,MS1_match,SBMNPABNWKXNBJ-BQBZGAKWSA-N,"InChI=1S/C9H19N3O4/c10-4-2-1-3-7(9(15)16)12-8(14)6(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1",NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,C9H19N3O4,pos_2MK,233.137556088,SBMNPABNWKXNBJ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7664,203,168,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,VRJYLVZCUCQVBL-CCEZHUSRSA-N,"InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+",CO/C(=C1/C(=O)Nc2ccccc21)c1ccccc1,C16H13NO2,pos_1_1proton1dmso,251.094628656,VRJYLVZCUCQVBL,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,3,7.5 7665,201,-1,,,,0.0,MS1_match,RFWGABANNQMHMZ-ZCHJGGQASA-N,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,C25H32O13,pos_1_1proton1ethylamine,540.1842910839998,RFWGABANNQMHMZ,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7666,201,-1,,,,0.0,MS1_match,RFWGABANNQMHMZ-ZCHJGGQASA-N,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,C25H32O13,pos_1_1proton1ethylamine,540.1842910839998,RFWGABANNQMHMZ,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7667,199,513,Polyketides,Aromatic polyketides,Catechols with side chains,0.31582937,ISDB,RHNOVGQCBCXKQI-KTKRTIGZSA-N,"InChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26-2)22-25(21-23)27-3/h9-10,20-22H,4-8,11-19H2,1-3H3/b10-9-",CCCCCC/C=C\CCCCCCCCCc1cc(OC)cc(OC)c1,C25H42O2,,374.318480584,RHNOVGQCBCXKQI,Polyketides,Aromatic polyketides,Catechols with side chains,Iris pallasii,43081.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris pallasii'],4,3,6.7633174657821655 7668,198,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.20474066,ISDB,TWBNKXFGAHSGNJ-LVSLPKHJSA-N,"InChI=1S/C28H50NO7P/c1-7-8-9-15-18-25(2)19-16-13-11-10-12-14-17-20-27(34-6)28(31)35-23-26(30)24-36-37(32,33)22-21-29(3,4)5/h7,10-11,25-27,30H,1,8-9,13,15-24H2,2-6H3/t25?,26-,27+/m1/s1",C=CCCCCC(C)CCCC=CC#CCC[C@H](OC)C(=O)OC[C@@H](O)COP(=O)([O-])CC[N+](C)(C)C,C28H50NO7P,,543.33248957,TWBNKXFGAHSGNJ,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Stelletta,662723.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Tetractinellida'],['Ancorinidae'],['Unknown'],['Stelletta'],['Unknown'],2,3,4.318962633609772 7669,196,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.586226,ISDB,AKXWKMQPINMKAE-WLDGIZNKSA-N,"InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,11-14,16H,1,4-10,15H2,2H3/b12-11+/t13-,14+/m1/s1",C=CCCCCCCC/C=C/[C@H](O)[C@@H](C)N,C14H27NO,,225.209264484,AKXWKMQPINMKAE,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma crucigaster,103242.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma crucigaster'],2,1,4.844903945922852 7670,195,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7671,195,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7672,195,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7673,195,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7674,195,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_1_1proton1acetonitrile,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7675,194,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7516701,ISDB,HXPJEKSKJRYDGV-VZEKCIGISA-N,"InChI=1S/C18H30O/c1-14(2)10-12-18(15(3)4)13-11-16(5)8-7-9-17(6)19/h8,10,12,15,18H,1,7,9,11,13H2,2-6H3/b12-10+,16-8+/t18-/m1/s1",C=C(C)/C=C/[C@H](CC/C(C)=C/CCC(C)=O)C(C)C,C18H30O,,262.22966558,HXPJEKSKJRYDGV,Terpenoids,Diterpenoids,,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,8.006680488586426 7676,192,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_1_1proton2acetonitrile,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7677,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,ZUUFLXSNVWQOJW-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-17H,2-11H2,1H3,(H,19,20)",CCCCCCCCCCCC=CC=CC=CC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,ZUUFLXSNVWQOJW,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7678,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-PDBXOOCHSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7679,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 7680,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7681,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 7682,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7683,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5 7684,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 7685,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5 7686,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5 7687,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7688,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7689,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7690,190,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.0,MS1_match,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,pos_1_1proton1isopropanol,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,7.5 7691,189,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,pos_1_1proton1acetonitrile,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7692,189,113,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,pos_1_1proton1ethylamine,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7693,188,-1,,,,0.0,MS1_match,OKIIWFXZWJTTLY-JTQLQIEISA-N,"InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)/t10-/m0/s1",CSCCCCC[C@](O)(CC(=O)O)C(=O)O,C10H18O5S,pos_2MCH3CNNa,250.087494676,OKIIWFXZWJTTLY,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7694,187,38,Fatty acids,Fatty esters,Wax monoesters,0.6762207,ISDB,,,,,,,CEZLGLLDSAKBNX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.704882860183716 7695,184,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7696,184,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7697,184,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0 7698,184,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 7699,184,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7700,184,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7701,184,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 7702,184,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 7703,181,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1potassium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7704,181,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1potassium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7705,181,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1potassium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 7706,179,47,Alkaloids,Ornithine alkaloids,Phenylethylamines,0.45021135,ISDB,GZYSVGWNLDGWPZ-WOPDTQHZSA-N,"InChI=1S/C13H23NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m1/s1",CC[C@@H](C)C(=O)OC[C@@H]1CCN2CCC[C@@H]12,C13H23NO2,,225.172878976,GZYSVGWNLDGWPZ,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Osyris alba,124275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Santalales'],['Santalaceae'],['Unknown'],['Osyris'],['Osyris alba'],4,2,6.800845384597778 7707,178,483,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.37407404,ISDB,UIUSQYGQZRBKCC-NHWXEJKLSA-N,"InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36-37,41H,5,27-29H2,1-4,6-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1",C=C1C=CCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H54O,,550.417466348,UIUSQYGQZRBKCC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-γ)",Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,1,5.996296167373657 7708,175,-1,,,,0.0,MS1_match,SCEPATPTKMFDSR-QDSFYBSMSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,SCEPATPTKMFDSR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 7709,175,-1,,,,0.0,MS1_match,SCEPATPTKMFDSR-QDSFYBSMSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,SCEPATPTKMFDSR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0 7710,175,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 7711,175,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7712,175,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 7713,175,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7714,175,-1,,,,0.0,MS1_match,VRYWDBDPXMHHGE-HRPPYHBASA-N,"InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,VRYWDBDPXMHHGE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0 7715,175,-1,,,,0.0,MS1_match,SWLAGPBCNLYKPV-IZTNLRHTSA-N,"InChI=1S/C33H40O20/c1-10-20(38)25(43)30(53-32-27(45)24(42)22(40)18(8-34)51-32)33(48-10)49-12-6-14(36)19-17(7-12)50-28(11-3-4-13(35)16(5-11)46-2)29(23(19)41)52-31-26(44)21(39)15(37)9-47-31/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3/t10-,15-,18+,20-,21-,22+,24-,25+,26+,27+,30+,31+,32-,33-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1O,C33H40O20,pos_1_1sodium,756.21129368,SWLAGPBCNLYKPV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0 7716,175,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-UHFFFAOYSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3",CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 7717,175,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-WTSHROFVSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 7718,175,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-UHFFFAOYSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3",CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 7719,175,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-WTSHROFVSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0 7720,175,-1,,,,0.0,MS1_match,WLPJMCCYDZFCBL-HTMUFORZSA-N,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,WLPJMCCYDZFCBL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7721,175,-1,,,,0.0,MS1_match,WLPJMCCYDZFCBL-HTMUFORZSA-N,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,WLPJMCCYDZFCBL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7722,175,-1,,,,0.0,MS1_match,OVNMTUYAJFNFBZ-VGMNLMFASA-N,"InChI=1S/C33H40O20/c1-10-19(38)29(52-31-25(44)23(42)20(39)16(8-34)50-31)27(46)33(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)30(22(18)41)53-32-26(45)24(43)21(40)17(9-35)51-32/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,OVNMTUYAJFNFBZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0 7723,172,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ethylamine,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7724,172,-1,,,,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7725,172,-1,,,,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7726,172,-1,,,,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7727,171,380,Fatty acids,Octadecanoids,Other Octadecanoids,0.0,MS1_match,MKYUCBXUUSZMQB-MKZMYESJSA-N,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O,C18H32O5,pos_1_1proton1ammonium,328.224974124,MKYUCBXUUSZMQB,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7728,169,25,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.72189575,ISDB,VXUOFDJKYGDUJI-OAQYLSRUSA-N,"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C22H46NO7P,,467.3011894419999,VXUOFDJKYGDUJI,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Homo sapiens,770315.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Primates'],['Hominidae'],['Unknown'],['Homo'],['Homo sapiens'],2,3,6.387583017349243 7729,166,258,Shikimates and Phenylpropanoids,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_2_2sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5 7730,165,-1,,,,0.0,MS1_match,MQBQGJJLRUWJMZ-URRCMRDSSA-N,"InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3/b3-2+/t10-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C16H20O10,pos_1_1proton1ethylamine,372.10564684,MQBQGJJLRUWJMZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7731,162,31,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,QYDYPVFESGNLHU-KHPPLWFESA-N,"InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCC(=O)OC,C19H36O2,pos_1_1proton1ethylamine,296.271530392,QYDYPVFESGNLHU,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5 7732,162,31,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,RBKMRGOHCLRTLZ-KHPPLWFESA-N,"InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCCCC(=O)OC,C21H40O2,pos_1_1proton1ammonium,324.30283052,RBKMRGOHCLRTLZ,Fatty acids,Fatty esters,Wax monoesters,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,3,7.5 7733,161,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.2589715,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,2,3.03588604927063 7734,161,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.2589715,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,2,3.03588604927063 7735,161,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.2589715,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula japonica,920654.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula japonica'],1,2,3.03588604927063 7736,161,346,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",0.2589715,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula sandai,920655.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula sandai'],1,2,3.03588604927063 7737,159,-1,,,,0.0,MS1_match,MKYPKZSGLSOGLL-LURJTMIESA-N,"InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1",N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O,C9H16N2O5,pos_2MCH3CNNa,232.105921612,MKYPKZSGLSOGLL,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0 7738,157,-1,,,,0.57885516,ISDB,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.315420627593994 7739,156,302,Alkaloids,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,UTIRJVJBKWSIOX-ZTPIPZIISA-N,"InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12-,13-,14+,15+,17+,18+/m0/s1",NCC(CC[C@H](N)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C18H34N2O13,pos_2MCa,486.206089148,UTIRJVJBKWSIOX,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7740,155,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.317378,ISDB,HBZNVZIRJWODIB-NHCUFCNUSA-N,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,C39H74NO8P,,715.515204958,HBZNVZIRJWODIB,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.769512057304382 7741,155,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.317378,ISDB,HBZNVZIRJWODIB-NHCUFCNUSA-N,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,C39H74NO8P,,715.515204958,HBZNVZIRJWODIB,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lycoris incarnata,992964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Unknown'],['Lycoris'],['Lycoris incarnata'],4,3,6.769512057304382 7742,152,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.7546319,ISDB,,,,,,,QQFSIGWYINAJOB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.0185275077819824 7743,150,46,Terpenoids,Apocarotenoids,Cadinane sesquiterpenoids,0.5277319,ISDB,UHPAOJOYWJZLCG-YJNKXOJESA-N,"InChI=1S/C15H24O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h7,9,12-16H,4-6,8H2,1-3H3/t12-,13+,14+,15-/m0/s1",C=C1C[C@@H](O)[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@@H]12,C15H24O,,220.182715388,UHPAOJOYWJZLCG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Pulicaria gnaphalodes,3899094.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Inuleae'],['Pulicaria'],['Pulicaria gnaphalodes'],4,3,7.610927581787109 7744,149,-1,,,,0.44271094,ISDB,PNGWMVLNWUQYJN-SCLBCKFNSA-N,"InChI=1S/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3/t13-,18+/m0/s1",C=C(C)[C@H]1Cc2c(ccc(C(=O)[C@H]3CCOc4cc(OC)c(OC)cc43)c2O)O1,C23H24O6,,396.157288488,PNGWMVLNWUQYJN,Shikimates and Phenylpropanoids,Isoflavonoids,Rotenoids,Derris trifoliata,1064460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Millettieae'],['Derris'],['Derris trifoliata'],4,0,5.770843744277954 7745,149,-1,,,,0.44271094,ISDB,PNGWMVLNWUQYJN-UHFFFAOYSA-N,"InChI=1S/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3",C=C(C)C1Cc2c(ccc(C(=O)C3CCOc4cc(OC)c(OC)cc43)c2O)O1,C23H24O6,,396.157288488,PNGWMVLNWUQYJN,Shikimates and Phenylpropanoids,Isoflavonoids,Rotenoids,Derris,383464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Millettieae'],['Derris'],['Unknown'],4,0,5.770843744277954 7746,147,-1,,,,0.2779793,ISDB,ZBHBGEFUKBOWPQ-UHFFFAOYSA-N,"InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3",CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,C29H48O4,,460.355260016,ZBHBGEFUKBOWPQ,,,,Spiraea formosana,258075.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Spiraeeae'],['Spiraea'],['Spiraea formosana'],4,0,5.11191725730896 7747,147,-1,,,,0.2779793,ISDB,ZBHBGEFUKBOWPQ-UHFFFAOYSA-N,"InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3",CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,C29H48O4,,460.355260016,ZBHBGEFUKBOWPQ,,,,Pavetta owariensis,7626926.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Pavetteae'],['Pavetta'],['Pavetta owariensis'],4,0,5.11191725730896 7748,145,11,Alkaloids,Fatty acyls,Hydrocarbons,0.48680773,ISDB,XELQWTQOCQWWCJ-ZPFDUUQYSA-N,"InChI=1S/C13H15NO4/c15-9-3-4-14-11(6-9)13-7-10(18-14)2-1-8(13)5-12(16)17-13/h1-2,5,9-11,15H,3-4,6-7H2/t9-,10-,11-,13-/m0/s1",O=C1C=C2C=C[C@H]3C[C@@]2(O1)[C@@H]1C[C@@H](O)CCN1O3,C13H15NO4,,249.10010796,XELQWTQOCQWWCJ,Alkaloids,,,Flueggea suffruticosa,351504.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Phyllanthaceae'],['Phyllantheae'],['Flueggea'],['Flueggea suffruticosa'],4,1,6.447230935096741 7749,144,-1,,,,0.52188206,ISDB,OYKAXBUWOIRLGF-VMBRNALUSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+",CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O,C18H28O3,,292.203844756,OYKAXBUWOIRLGF,Fatty acids,Fatty acyls,Fatty ethers,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.087528228759766 7750,142,-1,,,,0.0,MS1_match,RCNSAJSGRJSBKK-UHFFFAOYSA-N,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)",C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,C33H34N4O6,pos_1_1proton1ammonium,582.247834808,RCNSAJSGRJSBKK,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7751,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7752,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5 7753,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5 7754,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5 7755,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5 7756,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 7757,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5 7758,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7759,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5 7760,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5 7761,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5 7762,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 7763,140,301,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_2_2proton2acetonitrile,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5 7764,139,68,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ILRYLPWNYFXEMH-WHFBIAKZSA-N,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,C7H14N2O4S,pos_1_1proton2acetonitrile,222.067427928,ILRYLPWNYFXEMH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7765,139,68,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ILRYLPWNYFXEMH-WHFBIAKZSA-N,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,C7H14N2O4S,pos_1_1proton2acetonitrile,222.067427928,ILRYLPWNYFXEMH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7766,137,140,Alkaloids,,,0.0,MS1_match,DXLDPLVGKCAHPY-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)",CSC(S)=NCC1(O)C(=O)Nc2ccccc21,C11H12N2O2S2,pos_1_1potassium,268.034019624,DXLDPLVGKCAHPY,Alkaloids,,,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7767,137,140,Alkaloids,,,0.0,MS1_match,DXLDPLVGKCAHPY-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)",CSC(S)=NCC1(O)C(=O)Nc2ccccc21,C11H12N2O2S2,pos_1_1potassium,268.034019624,DXLDPLVGKCAHPY,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7768,137,140,Alkaloids,,,0.0,MS1_match,DXLDPLVGKCAHPY-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)",CSC(S)=NCC1(O)C(=O)Nc2ccccc21,C11H12N2O2S2,pos_1_1potassium,268.034019624,DXLDPLVGKCAHPY,Alkaloids,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7769,136,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.23952264,ISDB,LLEMMFPELBNINR-SKYGPZSASA-N,"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C19H28O11,,432.163161716,LLEMMFPELBNINR,,,,Prunus cerasus,900499.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus cerasus'],4,0,4.958090543746948 7770,136,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.23952264,ISDB,LLEMMFPELBNINR-SKYGPZSASA-N,"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C19H28O11,,432.163161716,LLEMMFPELBNINR,,,,Prunus persica var. nucipersica,200001.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus persica'],4,0,4.958090543746948 7771,136,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.23952264,ISDB,LLEMMFPELBNINR-SKYGPZSASA-N,"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C19H28O11,,432.163161716,LLEMMFPELBNINR,,,,Prunus persica,259054.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus persica'],4,0,4.958090543746948 7772,136,62,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.23952264,ISDB,LLEMMFPELBNINR-UHFFFAOYSA-N,"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2",OCC1OC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O,C19H28O11,,432.163161716,LLEMMFPELBNINR,,,,Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,4.958090543746948 7773,135,-1,,,,0.0,MS1_match,GJUUUEMPCBRUSX-INYQHVAZSA-N,"InChI=1S/C26H32O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)21(29)13-4-6-17(19(9-13)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20-24,26-32H,7,10-11H2,1-2H3/t14-,15+,20+,21-,22+,23-,24+,26+/m0/s1",COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H32O12,pos_2_1iron,536.1893764639999,GJUUUEMPCBRUSX,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7774,135,-1,,,,0.0,MS1_match,JVEJEOJOFBJWSQ-VFGFNLGMSA-N,"InChI=1S/C26H32O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)24(13-4-6-17(29)19(9-13)35-2)38-26-23(32)22(31)21(30)20(10-27)37-26/h3-6,8-9,14-15,20-24,26-32H,7,10-11H2,1-2H3/t14-,15+,20+,21+,22-,23+,24-,26-/m0/s1",COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(OC)c2)ccc1O,C26H32O12,pos_2_1iron,536.1893764639999,JVEJEOJOFBJWSQ,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7775,135,-1,,,,0.0,MS1_match,DUMWGVSBOMENMQ-INYQHVAZSA-N,"InChI=1S/C26H32O12/c1-34-18-9-13(4-5-16(18)28)21(29)15-11-36-25(33)14(15)7-12-3-6-17(19(8-12)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20-24,26-32H,7,10-11H2,1-2H3/t14-,15+,20+,21-,22+,23-,24+,26+/m0/s1",COc1cc([C@H](O)[C@@H]2COC(=O)[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H32O12,pos_2_1iron,536.1893764639999,DUMWGVSBOMENMQ,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7776,134,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7777,134,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5 7778,134,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5 7779,134,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5 7780,134,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7781,134,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5 7782,134,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7783,133,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,pos_1_1proton,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5 7784,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JXOHGGNKMLTUBP-HSUXUTPPSA-N,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,C7H10O5,pos_2MHCH3CN,174.05282342,JXOHGGNKMLTUBP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7785,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,1,6.5 7786,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7787,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JXOHGGNKMLTUBP-HSUXUTPPSA-N,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,C7H10O5,pos_2MHCH3CN,174.05282342,JXOHGGNKMLTUBP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5 7788,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JXOHGGNKMLTUBP-HSUXUTPPSA-N,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,C7H10O5,pos_2MHCH3CN,174.05282342,JXOHGGNKMLTUBP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7789,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7790,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7791,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 7792,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7793,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7794,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HZPDHXFCSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1",COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.1729385519999,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,1,6.5 7795,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7796,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,1,6.5 7797,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,1,6.5 7798,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7799,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7800,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 7801,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7802,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7803,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HZPDHXFCSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1",COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.1729385519999,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,1,6.5 7804,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,1,6.5 7805,132,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,MQBQGJJLRUWJMZ-URRCMRDSSA-N,"InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3/b3-2+/t10-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C16H20O10,pos_1_1proton1ammonium,372.10564684,MQBQGJJLRUWJMZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5 7806,131,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,NFNVDJGXRFEYTK-YUMQZZPRSA-N,"InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H20N2O5,pos_1_1proton,260.13722174,NFNVDJGXRFEYTK,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7807,131,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,pos_1_1proton1acetonitrile,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7808,130,118,Amino acids and Peptides,Small peptides,Cinnamic acids and derivatives,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton1ammonium,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7809,128,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_2MMg,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 7810,128,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_2MMg,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7811,128,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_2MMg,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0 7812,128,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_2MMg,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0 7813,127,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QSHWIQZFGQKFMA-UHFFFAOYSA-N,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,C10H14N2O4,pos_2MNa,226.095356928,QSHWIQZFGQKFMA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 7814,126,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.72676617,ISDB,SCDGKJFOGSRPQB-JGZYSILTSA-N,"InChI=1S/C17H20O9/c1-7-3-4-8(16-12(7)9(23-2)5-11(19)26-16)24-17-15(22)14(21)13(20)10(6-18)25-17/h3-5,10,13-15,17-18,20-22H,6H2,1-2H3/t10-,13-,14+,15-,17-/m1/s1",COc1cc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(C)c12,C17H20O9,,368.11073222,SCDGKJFOGSRPQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Perezia hebeclada,7624220.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Nassauvieae'],['Perezia'],['Perezia hebeclada'],4,3,8.40706467628479 7815,126,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.72676617,ISDB,SCDGKJFOGSRPQB-JGZYSILTSA-N,"InChI=1S/C17H20O9/c1-7-3-4-8(16-12(7)9(23-2)5-11(19)26-16)24-17-15(22)14(21)13(20)10(6-18)25-17/h3-5,10,13-15,17-18,20-22H,6H2,1-2H3/t10-,13-,14+,15-,17-/m1/s1",COc1cc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(C)c12,C17H20O9,,368.11073222,SCDGKJFOGSRPQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Acourtia cordata,7624052.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Nassauvieae'],['Acourtia'],['Acourtia cordata'],4,3,8.40706467628479 7816,126,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.72676617,ISDB,SCDGKJFOGSRPQB-JGZYSILTSA-N,"InChI=1S/C17H20O9/c1-7-3-4-8(16-12(7)9(23-2)5-11(19)26-16)24-17-15(22)14(21)13(20)10(6-18)25-17/h3-5,10,13-15,17-18,20-22H,6H2,1-2H3/t10-,13-,14+,15-,17-/m1/s1",COc1cc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(C)c12,C17H20O9,,368.11073222,SCDGKJFOGSRPQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Acourtia thurberi,3893963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Nassauvieae'],['Acourtia'],['Acourtia thurberi'],4,3,8.40706467628479 7817,124,641,Terpenoids,Sesquiterpenoids,Acyclic monoterpenoids,0.59773606,ISDB,OAXKIRPCKWQWOQ-MISXGVKJSA-N,"InChI=1S/C14H18O3/c1-8-4-3-5-10-7-14(16)12(6-11(8)10)9(2)13(15)17-14/h10-11,16H,1,3-7H2,2H3/t10-,11+,14+/m0/s1",C=C1CCC[C@H]2C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12,C14H18O3,,234.125594436,OAXKIRPCKWQWOQ,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Tetradium glabrifolium,164592.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Tetradium'],['Tetradium glabrifolium'],4,2,7.390944242477417 7818,123,11,Alkaloids,Fatty acyls,Hydrocarbons,0.6087987,ISDB,QIIFHOAHEFIPRF-UHFFFAOYSA-N,"InChI=1S/C13H13N/c1-10(2)3-4-11-5-6-12-7-8-14-13(12)9-11/h3-9,14H,1H2,2H3",C=C(C)C=Cc1ccc2cc[nH]c2c1,C13H13N,,183.104799416,QIIFHOAHEFIPRF,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Monodora tenuifolia,25649.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Monodoreae'],['Monodora'],['Monodora tenuifolia'],4,1,6.935194730758667 7819,122,-1,,,,0.0,MS1_match,IEUYPKKOHSWZRJ-UHFFFAOYSA-N,"InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h11,20,22-23,25-26,32H,3,9-10,12-19H2,1-2,4-8H3",C=C(CCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(O)CCC45CC35CCC12C)C(C)C,C31H50O,pos_1_1proton1isopropanol,438.38616622,IEUYPKKOHSWZRJ,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7820,112,-1,,,,0.5867181,ISDB,JZDHUJAFXGNDSB-WHFBIAKZSA-N,"InChI=1S/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1",C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C8H14N2O5,,218.090271548,JZDHUJAFXGNDSB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.346872329711914 7821,109,-1,,,,0.0,MS1_match,PUEDDPCUCPRQNY-ZYUZMQFOSA-O,"InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1",O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,C11H14NO6+,pos_2MNa,256.08156358809003,PUEDDPCUCPRQNY,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7822,109,-1,,,,0.0,MS1_match,HVFBFUUUEIXKJL-INOXDZRUSA-N,"InChI=1S/C25H29N3O7S/c29-24-12-7-19-4-9-21(10-5-19)34-23-18-20(6-11-22(23)35-36(31,32)33)8-13-25(30)27-16-2-1-14-26-15-3-17-28-24/h4-13,18,26H,1-3,14-17H2,(H,27,30)(H,28,29)(H,31,32,33)/b12-7+,13-8+",O=C1/C=C/c2ccc(OS(=O)(=O)O)c(c2)Oc2ccc(cc2)/C=C/C(=O)NCCCNCCCCN1,C25H29N3O7S,pos_2MCa,515.172621268,HVFBFUUUEIXKJL,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7823,108,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.39911646,ISDB,WKQNRCYKYCKESD-YVHLTTHBSA-N,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H48NO7P,,517.316839506,WKQNRCYKYCKESD,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,7.096465826034546 7824,108,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.39911646,ISDB,WKQNRCYKYCKESD-YVHLTTHBSA-N,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H48NO7P,,517.316839506,WKQNRCYKYCKESD,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,7.096465826034546 7825,108,73,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.39911646,ISDB,WKQNRCYKYCKESD-UHFFFAOYSA-N,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,C26H48NO7P,,517.316839506,WKQNRCYKYCKESD,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,7.096465826034546 7826,104,33,Amino acids and Peptides,Small peptides,Aminoacids,0.4427718,ISDB,JANONUPBHGWOBP-QMMMGPOBSA-N,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1",N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O,C10H11NO4,,209.068807832,JANONUPBHGWOBP,Amino acids and Peptides,Small peptides,Aminoacids,Reseda luteola,359604.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Reseda'],['Reseda luteola'],5,3,8.271087169647217 7827,104,33,Amino acids and Peptides,Small peptides,Aminoacids,0.4427718,ISDB,JANONUPBHGWOBP-QMMMGPOBSA-N,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1",N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O,C10H11NO4,,209.068807832,JANONUPBHGWOBP,Amino acids and Peptides,Small peptides,Aminoacids,Caylusea abyssinica,40012.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Caylusea'],['Caylusea abyssinica'],5,3,8.271087169647217 7828,103,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1methanol,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7829,102,-1,,,,0.77955747,ISDB,UOLUQSRSSLEMQA-POFXHGHASA-N,"InChI=1S/C22H36O3/c1-4-24-18-19(2)9-5-10-22(14-25-18)16(19)8-11-21-12-15(6-7-17(21)22)20(3,23)13-21/h15-18,23H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,21+,22+/m1/s1",CCO[C@H]1OC[C@@]23CCC[C@]1(C)[C@H]2CC[C@@]12C[C@@H](CC[C@H]13)[C@](C)(O)C2,C22H36O3,,348.266445012,UOLUQSRSSLEMQA,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Tripterygium wilfordii,300831.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Celastrales'],['Celastraceae'],['Unknown'],['Tripterygium'],['Tripterygium wilfordii'],4,0,7.118229866027832 7830,101,1,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NYHBQMYGNKIUIF-UUOKFMHZSA-N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,C10H13N5O5,pos_2MHCH3CN,283.091668516,NYHBQMYGNKIUIF,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7831,100,-1,,,,0.0,MS1_match,SOEDEYVDCDYMMH-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H",O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O7,pos_1_1proton,302.04265266,SOEDEYVDCDYMMH,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7832,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0 7833,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7834,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0 7835,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 7836,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7837,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 7838,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0 7839,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,0,6.0 7840,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0 7841,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,0,6.0 7842,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0 7843,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7844,100,-1,,,,0.0,MS1_match,JKHRCGUTYDNCLE-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)",[O-]c1c(O)cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1O,C15H10O7,pos_1_1proton,302.04265266,JKHRCGUTYDNCLE,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 7845,100,-1,,,,0.0,MS1_match,JKHRCGUTYDNCLE-UHFFFAOYSA-O,"InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1",Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1,C15H11O7+,pos_1_1proton,303.04992911209,JKHRCGUTYDNCLE,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7846,100,-1,,,,0.0,MS1_match,VYAKIUWQLHRZGK-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,VYAKIUWQLHRZGK,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,0,6.0 7847,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7848,100,-1,,,,0.0,MS1_match,RNKSNQNKTRGJSZ-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H",O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,RNKSNQNKTRGJSZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 7849,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7850,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 7851,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 7852,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7853,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 7854,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0 7855,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7856,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7857,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7858,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7859,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7860,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7861,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7862,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7863,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7864,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 7865,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 7866,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0 7867,100,-1,,,,0.0,MS1_match,RNKSNQNKTRGJSZ-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H",O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,RNKSNQNKTRGJSZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7868,99,308,Fatty acids,Fatty acyls,12-oxophytodienoic acid metabolites,0.0,MS1_match,PMTMAFAPLCGXGK-JMTMCXQRSA-N,"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1",CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,C18H28O3,pos_1_1sodium,292.203844756,PMTMAFAPLCGXGK,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7869,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1methanol,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 7870,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1methanol,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 7871,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,ZNJFBWYDHIGLCU-HWKXXFMVSA-N,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O,C12H18O3,pos_2MFe,210.125594436,ZNJFBWYDHIGLCU,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7872,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,ZNJFBWYDHIGLCU-HWKXXFMVSA-N,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O,C12H18O3,pos_2MFe,210.125594436,ZNJFBWYDHIGLCU,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7873,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,ZNJFBWYDHIGLCU-HWKXXFMVSA-N,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O,C12H18O3,pos_2MFe,210.125594436,ZNJFBWYDHIGLCU,Fatty acids,Octadecanoids,Jasmonic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7874,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-UHFFFAOYSA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",C[S+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7875,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-JTQLQIEISA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1",C[S@+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7876,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-UHFFFAOYSA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",C[S+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7877,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-UHFFFAOYSA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",C[S+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,0,6.0 7878,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-UHFFFAOYSA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",C[S+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7879,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-JTQLQIEISA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1",C[S@+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 7880,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-JTQLQIEISA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1",C[S@+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Lepidium draba,209750.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium draba'],6,0,6.0 7881,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XSPNTRJDTKNMDO-UHFFFAOYSA-N,"InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3",CSCCCCCC#[N+][O-],C7H13NOS,pos_1_1proton1dmso,159.071785036,XSPNTRJDTKNMDO,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7882,98,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,APPYODZCSQLIJT-JTQLQIEISA-N,"InChI=1S/C7H13NOS/c1-10(9)7-5-3-2-4-6-8/h2-5,7H2,1H3/t10-/m0/s1",C[S@+]([O-])CCCCCC#N,C7H13NOS,pos_1_1proton1dmso,159.071785036,APPYODZCSQLIJT,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0 7883,96,-1,,,,0.5242963,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.097185134887695 7884,96,-1,,,,0.5242963,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,8.097185134887695 7885,96,-1,,,,0.5242963,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.097185134887695 7886,95,-1,,,,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MHNH3,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 7887,95,-1,,,,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MHNH3,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 7888,95,-1,,,,0.0,MS1_match,SECPZKHBENQXJG-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)",CCCCCCC=CCCCCCCCC(=O)O,C16H30O2,pos_2MHNH3,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7889,95,-1,,,,0.0,MS1_match,NJTVGRDDFBKQLU-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(H,17,18)",CCCCCCCC=CCCCCCCC(=O)O,C16H30O2,pos_2MHNH3,254.2245802,NJTVGRDDFBKQLU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7890,95,-1,,,,0.0,MS1_match,WQEPLUUGTLDZJY-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,C15H30O2,pos_2MHCH3CN,242.2245802,WQEPLUUGTLDZJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0 7891,95,-1,,,,0.0,MS1_match,WQEPLUUGTLDZJY-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,C15H30O2,pos_2MHCH3CN,242.2245802,WQEPLUUGTLDZJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7892,95,-1,,,,0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2MHCH3CN,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7893,95,-1,,,,0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2MHCH3CN,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7894,95,-1,,,,0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2MHCH3CN,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0 7895,94,325,Fatty acids,Eicosanoids,Isoprostanes,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7896,91,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YUDPTGPSBJVHCN-YJUJGKJLSA-N,"InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16?/m1/s1",Cc1cc(=O)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C16H18O8,pos_1_1proton,338.100167536,YUDPTGPSBJVHCN,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7897,90,128,Fatty acids,Fatty amides,Primary amides,0.63826674,ISDB,AMLDBWWQKYLAHJ-UHFFFAOYSA-N,"InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19)",CC(=O)NCCCCCCCCCCCCC(C)C,C17H35NO,,269.27186474,AMLDBWWQKYLAHJ,Fatty acids,Fatty amides,N-acyl amines,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],1,2,4.553066968917847 7898,87,-1,,,,0.3120821,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.248328447341919 7899,86,-1,,,,0.39104566,ISDB,BCNPTKKIVMTZFO-UHFFFAOYSA-N,"InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3",CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=O,C22H30O2,,326.2245802,BCNPTKKIVMTZFO,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,5.564182639122009 7900,86,-1,,,,0.39104566,ISDB,BCNPTKKIVMTZFO-BWEORVRESA-N,"InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9-,18-11+/t20-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=O)C(C)(C)C[C@H](O)C1,C22H30O2,,326.2245802,BCNPTKKIVMTZFO,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,5.564182639122009 7901,85,101,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZLSPFPMOZWBGKH-UHFFFAOYSA-O,"InChI=1S/C15H21NO5/c1-16(2,3)10-15(19)21-14(18)8-6-11-5-7-12(17)13(9-11)20-4/h5-9,15,19H,10H2,1-4H3/p+1",COc1cc(C=CC(=O)OC(O)C[N+](C)(C)C)ccc1O,C15H22NO5+,pos_1_1sodium1acetonitrile,296.14924922409,ZLSPFPMOZWBGKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7902,83,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7903,83,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7904,83,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7905,83,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-SXVXDFOESA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7906,83,26,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1proton1acetonitrile,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7907,82,-1,,,,0.0,MS1_match,NYHBQMYGNKIUIF-UUOKFMHZSA-N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,C10H13N5O5,pos_1_1proton,283.091668516,NYHBQMYGNKIUIF,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7908,82,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-SSDOTTSWSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3/t7-/m1/s1",CS(=O)(=O)CC[C@H](O)CCN=C=S,C7H13NO3S2,pos_1_1proton1isopropanol,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum rhaeticum,425464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum rhaeticum'],6,0,6.0 7909,82,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-SSDOTTSWSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3/t7-/m1/s1",CS(=O)(=O)CC[C@H](O)CCN=C=S,C7H13NO3S2,pos_1_1proton1isopropanol,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0 7910,82,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-UHFFFAOYSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3",CS(=O)(=O)CCC(O)CCN=C=S,C7H13NO3S2,pos_1_1proton1isopropanol,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0 7911,78,454,Fatty acids,Octadecanoids,Other Octadecanoids,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7912,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],4,0,5.381370425224304 7913,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],4,0,5.381370425224304 7914,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],4,0,5.381370425224304 7915,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],4,0,5.381370425224304 7916,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper guineense,233005.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper guineense'],4,0,5.381370425224304 7917,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],4,0,5.381370425224304 7918,75,133,Alkaloids,Ornithine alkaloids,Polyamines,0.74125165,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.465006589889526 7919,74,-1,,,,0.0,MS1_match,DMQNLOWHFHPWEA-AATRIKPKSA-N,"InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+",CCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C13H16O5,pos_1_1proton2acetonitrile,252.099773612,DMQNLOWHFHPWEA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 7920,74,-1,,,,0.0,MS1_match,PSCJOZBUTKHXBV-IONNQARKSA-N,"InChI=1S/C13H16O5/c1-7-9(6-12(14)18-7)8-4-10(16-2)13(15)11(5-8)17-3/h4-5,7,9,15H,6H2,1-3H3/t7-,9+/m0/s1",COc1cc([C@@H]2CC(=O)O[C@H]2C)cc(OC)c1O,C13H16O5,pos_1_1proton2acetonitrile,252.099773612,PSCJOZBUTKHXBV,,,,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0 7921,72,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton1acetonitrile,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7922,72,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ammonium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5 7923,72,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ammonium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5 7924,72,94,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ammonium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5 7925,71,119,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,DLVYTANECMRFGX-UHFFFAOYSA-N,"InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3",CC1=C(O)C(=O)CO1,C5H6O3,pos_2MH,114.031694052,DLVYTANECMRFGX,Polyketides,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7926,71,119,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,VANNPISTIUFMLH-UHFFFAOYSA-N,InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2,O=C1CCCC(=O)O1,C5H6O3,pos_2MH,114.031694052,VANNPISTIUFMLH,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7927,70,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.29851797,ISDB,NSOPGAYUGBZWHL-YTWBPVBXSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Glycine max,681762.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Glycine'],['Glycine max'],4,1,5.694071888923645 7928,70,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.29851797,ISDB,NSOPGAYUGBZWHL-UHFFFAOYSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Halimodendron halodendron,761641.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Caraganeae'],['Halimodendron'],['Halimodendron halodendron'],4,1,5.694071888923645 7929,70,28,Fatty acids,Diterpenoids,Unsaturated fatty acids,0.29851797,ISDB,NSOPGAYUGBZWHL-UHFFFAOYSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,1,5.694071888923645 7930,68,367,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.52052325,ISDB,SQTPXUBCYVVRHH-FHYDJSHKSA-N,"InChI=1S/C14H25NO/c1-4-5-6-7-8-12(2)11-13(3)9-10-14(15)16/h9-12H,4-8H2,1-3H3,(H2,15,16)/b10-9+,13-11+/t12-/m1/s1",CCCCCC[C@@H](C)/C=C(C)/C=C/C(N)=O,C14H25NO,,223.19361442,SQTPXUBCYVVRHH,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Halichondria japonica,119451.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Suberitida'],['Halichondriidae'],['Unknown'],['Halichondria'],['Halichondria japonica'],2,3,5.582093000411987 7931,67,127,Shikimates and Phenylpropanoids,Saccharides,Dicarboxylic acids,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MHNH3,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7932,64,246,,,,0.40536746,ISDB,QSFROPSPQWQTKU-UHFFFAOYSA-N,"InChI=1S/C11H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2",C=CCCCCCCCCC[N+](=O)[O-],C11H21NO2,,199.157228912,QSFROPSPQWQTKU,,,,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,0,2.6214698553085327 7933,62,81,Fatty acids,Fatty acyls,Fatty aldehydes,0.4641344,ISDB,LMOQUNFVROTNBM-UHFFFAOYSA-N,"InChI=1S/C18H22O6/c1-3-4-12-23-14(19)10-11-18(22-2)15(16(20)17(21)24-18)13-8-6-5-7-9-13/h5-9,20H,3-4,10-12H2,1-2H3",CCCCOC(=O)CCC1(OC)OC(=O)C(O)=C1c1ccccc1,C18H22O6,,334.141638424,LMOQUNFVROTNBM,Shikimates and Phenylpropanoids,,,Talaromyces rugulosus,205812.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Talaromyces'],['Talaromyces rugulosus'],1,0,2.8565375804901123 7934,59,-1,,,,0.5879202,ISDB,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,8.351680755615234 7935,56,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5 7936,56,14,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5 7937,55,-1,,,,0.20481376,ISDB,QFDYIDGUKXRPKH-VSLGLSMXSA-N,"InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,C44H78NO8P,,779.546505086,QFDYIDGUKXRPKH,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,0,4.81925505399704 7938,55,-1,,,,0.20481376,ISDB,QFDYIDGUKXRPKH-VSLGLSMXSA-N,"InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,C44H78NO8P,,779.546505086,QFDYIDGUKXRPKH,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,0,4.81925505399704 7939,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 7940,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-UHFFFAOYSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)",C=C1CC23CC1(O)CCC2C1(C)CCCC(C)(C(=O)O)C1C3C(=O)O,C20H28O5,pos_2MFe,348.193673996,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7941,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-VOLTXKGXSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.1936739959999,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7942,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-VOLTXKGXSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.1936739959999,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 7943,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-UHFFFAOYSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)",C=C1CC23CC1(O)CCC2C1(C)CCCC(C)(C(=O)O)C1C3C(=O)O,C20H28O5,pos_2MFe,348.193673996,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7944,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-VOLTXKGXSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.1936739959999,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7945,54,-1,,,,0.0,MS1_match,RVQCZHZIMZMGAD-MDZZOIHRSA-N,"InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.193673996,RVQCZHZIMZMGAD,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0 7946,54,-1,,,,0.0,MS1_match,RVQCZHZIMZMGAD-MDZZOIHRSA-N,"InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.193673996,RVQCZHZIMZMGAD,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7947,54,-1,,,,0.0,MS1_match,RVQCZHZIMZMGAD-MVTVPBHXSA-N,"InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18-,19-,20-/m1/s1",C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.193673996,RVQCZHZIMZMGAD,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0 7948,54,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1ammonium,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7949,54,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 7950,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ethylamine,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 7951,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7952,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 7953,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0 7954,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ethylamine,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 7955,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 7956,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0 7957,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-VOLTXKGXSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.1936739959999,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0 7958,54,-1,,,,0.0,MS1_match,XPFIWTDYADXSKF-IDZWIBGJSA-N,"InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O16,pos_2_1proton1sodium,728.325535584,XPFIWTDYADXSKF,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0 7959,53,-1,,,,0.0,MS1_match,NPFVOOAXDOBMCE-PLNGDYQASA-N,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",CC/C=C\CCOC(C)=O,C8H14O2,pos_1_1proton,142.099379688,NPFVOOAXDOBMCE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7960,51,562,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1sodium,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7961,50,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1sodium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7962,47,-1,,,,0.0,MS1_match,VFTRKSBEFQDZKX-UHFFFAOYSA-N,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,C17H14N2,pos_1_1proton,246.115698448,VFTRKSBEFQDZKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0 7963,47,-1,,,,0.0,MS1_match,VFTRKSBEFQDZKX-UHFFFAOYSA-N,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,C17H14N2,pos_1_1proton,246.115698448,VFTRKSBEFQDZKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,0,6.0 7964,41,-1,,,,0.0,MS1_match,BXHZZABZKYYAKX-LJAGATEPSA-N,"InChI=1S/C27H34O11/c1-35-20-10-13(3-6-18(20)30)9-16-15(5-7-17(16)29)23(31)14-4-8-19(21(11-14)36-2)37-27-26(34)25(33)24(32)22(12-28)38-27/h3-4,6,8,10-11,15-16,22-28,30-34H,5,7,9,12H2,1-2H3/t15-,16+,22+,23-,24+,25-,26+,27+/m0/s1",COc1cc(C[C@H]2C(=O)CC[C@@H]2[C@@H](O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C27H34O11,pos_2_1magnesium,534.210111908,BXHZZABZKYYAKX,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0 7965,40,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,1,4.169589281082153 7966,40,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,1,4.169589281082153 7967,40,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.169589281082153 7968,40,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,1,4.169589281082153 7969,40,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,1,4.169589281082153 7970,40,9,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,1,4.169589281082153 7971,38,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7972,37,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7973,37,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7974,37,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7975,37,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7976,37,82,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_1_1proton1acetonitrile,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7977,35,-1,,,,0.0,MS1_match,RCNSAJSGRJSBKK-UHFFFAOYSA-N,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)",C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,C33H34N4O6,pos_2_1proton1sodium,582.247834808,RCNSAJSGRJSBKK,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7978,35,-1,,,,0.0,MS1_match,AZOXLPPOBHVORY-DKHHQGSCSA-N,"InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C29H42O11,pos_2_1proton1potassium,566.272712164,AZOXLPPOBHVORY,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0 7979,35,-1,,,,0.0,MS1_match,AZOXLPPOBHVORY-DKHHQGSCSA-N,"InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C29H42O11,pos_2_1proton1potassium,566.272712164,AZOXLPPOBHVORY,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0 7980,35,-1,,,,0.0,MS1_match,UWXGONCJXIMJRE-BETXHDQMSA-N,"InChI=1S/C29H42O11/c1-26-6-3-18-19(29(26,37)9-5-17(26)15-10-21(32)38-13-15)4-8-28(36)11-16(2-7-27(18,28)14-31)39-25-24(35)23(34)22(33)20(12-30)40-25/h10,14,16-20,22-25,30,33-37H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C29H42O11,pos_2_1proton1potassium,566.272712164,UWXGONCJXIMJRE,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0 7981,33,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2393979,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.4575915932655334 7982,33,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2393979,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,6.4575915932655334 7983,33,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2393979,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,6.4575915932655334 7984,33,341,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2393979,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,6.4575915932655334 7985,32,58,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1proton1ethylamine,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 7986,31,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7987,31,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7988,31,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 7989,31,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0 7990,31,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7991,31,-1,,,,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7992,31,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7993,31,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7994,31,-1,,,,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 7995,31,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 7996,31,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 7997,31,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 7998,31,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0 7999,31,-1,,,,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 8000,31,-1,,,,0.0,MS1_match,XTKVNQKOTKPCKM-UHFFFAOYSA-N,"InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)",COC(=O)CNC(=O)c1ccccc1,C10H11NO3,pos_1_1sodium,193.073893212,XTKVNQKOTKPCKM,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 8001,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-UHFFFAOYSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3",Cc1occc(=O)c1OC1OC(CO)C(O)C(O)C1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Gamblea innovans,709202.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Gamblea'],['Gamblea innovans'],4,0,7.601238250732422 8002,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],4,0,7.601238250732422 8003,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Chaerophyllum hirsutum,815187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Scandiceae'],['Chaerophyllum'],['Chaerophyllum hirsutum'],4,0,7.601238250732422 8004,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Petrorhagia nanteuilii,5143926.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Caryophyllaceae'],['Caryophylleae'],['Petrorhagia'],['Petrorhagia nanteuilii'],4,0,7.601238250732422 8005,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Helichrysum italicum,54015.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Helichrysum'],['Helichrysum italicum'],4,0,7.601238250732422 8006,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Prangos tschimganica,3888519.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Prangos'],['Prangos tschimganica'],4,0,7.601238250732422 8007,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Petrorhagia prolifera,312857.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Caryophyllaceae'],['Caryophylleae'],['Petrorhagia'],['Petrorhagia prolifera'],4,0,7.601238250732422 8008,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Inulanthera nuda,7596867.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Inulanthera'],['Inulanthera nuda'],4,0,7.601238250732422 8009,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Turnera diffusa,92073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Passifloraceae'],['Unknown'],['Turnera'],['Turnera diffusa'],4,0,7.601238250732422 8010,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Aeschynanthus bracteatus,154188.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Gesneriaceae'],['Trichosporeae'],['Aeschynanthus'],['Aeschynanthus bracteatus'],4,0,7.601238250732422 8011,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Prangos uloptera,413490.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Prangos'],['Prangos uloptera'],4,0,7.601238250732422 8012,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 8013,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 8014,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0 8015,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 8016,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0 8017,24,-1,,,,0.0,MS1_match,WCRFXRIWBFRZBR-GGVZMXCHSA-N,"InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1",C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C13H18N2O5,pos_1_1proton,282.121571676,WCRFXRIWBFRZBR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0 8018,22,2,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,MJBPCNXBFKFDHR-JXTUTYPASA-N,"InChI=1S/C27H34O13/c1-35-17-7-12(4-5-16(17)29)6-14-15(11-38-26(14)34)21(30)13-8-18(36-2)25(19(9-13)37-3)40-27-24(33)23(32)22(31)20(10-28)39-27/h4-5,7-9,14-15,20-24,27-33H,6,10-11H2,1-3H3/t14-,15+,20+,21-,22+,23-,24+,27-/m0/s1",COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](O)c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C27H34O13,pos_1_1proton1ammonium,566.199941148,MJBPCNXBFKFDHR,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0 8019,20,-1,,,,0.0,MS1_match,RKEBXTALJSALNU-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,C35H36N4O5,pos_2MH,592.268570252,RKEBXTALJSALNU,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 8020,20,-1,,,,0.0,MS1_match,NSFSLUUZQIAOOX-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C,C35H36N4O5,pos_2MH,592.268570252,NSFSLUUZQIAOOX,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0 8021,18,569,Fatty acids,Small peptides,Aminoacids,0.0,MS1_match,GYYOKOIBHIWNHE-UHFFFAOYSA-N,"InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",CSCCCCCCCC(N)C(=O)O,C10H21NO2S,pos_1_1proton1methanol,219.129299912,GYYOKOIBHIWNHE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 8022,17,397,Terpenoids,Steroids,Cholestane steroids,0.20731656,ISDB,CMNYHNHBILDVER-BCQDXHHTSA-N,"InChI=1S/C28H50O5/c1-16(7-8-17(2)25(3,4)32)20-9-10-21-19-14-24(31)28(33)15-18(29)13-23(30)27(28,6)22(19)11-12-26(20,21)5/h16-24,29-33H,7-15H2,1-6H3/t16-,17+,18+,19+,20-,21+,22+,23-,24-,26-,27+,28+/m1/s1",C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C,C28H50O5,,466.3658247,CMNYHNHBILDVER,Terpenoids,Steroids,Cholestane steroids,Sarcophyton elegans,606349.0,['Eukaryota'],['Metazoa'],['Cnidaria'],['Anthozoa'],['Alcyonacea'],['Alcyoniidae'],['Unknown'],['Sarcophyton'],['Sarcophyton elegans'],1,3,3.3292662501335144 8023,16,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_1_1proton,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0 8024,16,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_1_1proton,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0 8025,16,50,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_1_1proton,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0 8026,15,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,NLKUJNGEGZDXGO-XVKPBYJWSA-N,"InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,C12H16N2O4,pos_2MCH3CNNa,252.111006992,NLKUJNGEGZDXGO,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5 8027,15,12,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,PPQRSMGDOHLTBE-UWVGGRQHSA-N,"InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1",N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,C12H16N2O4,pos_2MCH3CNNa,252.111006992,PPQRSMGDOHLTBE,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5 8028,11,205,Fatty acids,Fatty acyls,Fatty alcohols,0.40967134,ISDB,SYELZBGXAIXKHU-UHFFFAOYSA-N,"InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3",CCCCCCCCCCCC[N+](C)(C)[O-],C14H31NO,,229.240564612,SYELZBGXAIXKHU,Fatty acids,Fatty acyls,Hydrocarbons,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,2,3.6386853456497192 8029,10,37,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,FDGQSTZJBFJUBT-UHFFFAOYSA-N,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",Oc1ncnc2[nH]cnc12,C5H4N4O,pos_1_1proton,136.038510748,FDGQSTZJBFJUBT,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 8030,9,92,Alkaloids,Anthranilic acid alkaloids,Megastigmanes,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1proton1acetonitrile,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0 8031,7,213,Alkaloids,Amino acid glycosides,Glucosinolates,0.8048447,ISDB,NPTAQBFHUNRJAR-UHFFFAOYSA-N,"InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)",ON=C(S)Cc1c[nH]c2ccccc12,C10H10N2OS,,206.05138394,NPTAQBFHUNRJAR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.71937870979309 8032,4,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5560334,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.224133491516113 8033,4,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5560334,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,8.224133491516113 8034,4,11,Alkaloids,Fatty acyls,Hydrocarbons,0.5560334,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.224133491516113 8035,3,-1,,,,0.0,MS1_match,DFYRUELUNQRZTB-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",COc1cc(C(C)=O)ccc1O,C9H10O3,pos_1_1proton,166.06299418,DFYRUELUNQRZTB,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0 8036,3,-1,,,,0.0,MS1_match,ITATYELQCJRCCK-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3",COC(=O)C(O)c1ccccc1,C9H10O3,pos_1_1proton,166.06299418,ITATYELQCJRCCK,Shikimates and Phenylpropanoids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0 8037,3,-1,,,,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 8038,1,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ethylamine,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0 8039,1,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ethylamine,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0